2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate

C45H53N5O8 — CID 164739775

IUPAC2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
SMILESCOc1cccc(CN(Cc2ccc(N(C)C)cc2)C(=O)OCCOc2cncc(OCCOC(=O)N(Cc3ccc(N(C)C)cc3)Cc3cccc(OC)c3)c2)c1
InChIInChI=1S/C45H53N5O8/c1-47(2)38-17-13-34(14-18-38)30-49(32-36-9-7-11-40(25-36)53-5)44(51)57-23-21-55-42-27-43(29-46-28-42)56-22-24-58-45(52)50(33-37-10-8-12-41(26-37)54-6)31-35-15-19-39(20-16-35)48(3)4/h7-20,25-29H,21-24,30-33H2,1-6H3
InChIKeyKHWASPUCLFCJNC-UHFFFAOYSA-N
MW791.95 g/mol
LogP7.67
Rot. Bonds20

About 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate

2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate (PubChem CID 164739775) has the molecular formula C45H53N5O8 and a molecular weight of 791.95 g/mol. Its IUPAC name is 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
PubChem CID164739775
Molecular FormulaC45H53N5O8
Molecular Weight791.95 g/mol
Exact Mass791.39
IUPAC Name2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
SMILESCOc1cccc(CN(Cc2ccc(N(C)C)cc2)C(=O)OCCOc2cncc(OCCOC(=O)N(Cc3ccc(N(C)C)cc3)Cc3cccc(OC)c3)c2)c1
InChIInChI=1S/C45H53N5O8/c1-47(2)38-17-13-34(14-18-38)30-49(32-36-9-7-11-40(25-36)53-5)44(51)57-23-21-55-42-27-43(29-46-28-42)56-22-24-58-45(52)50(33-37-10-8-12-41(26-37)54-6)31-35-15-19-39(20-16-35)48(3)4/h7-20,25-29H,21-24,30-33H2,1-6H3
InChIKeyKHWASPUCLFCJNC-UHFFFAOYSA-N
XLogP7.67
TPSA115.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-yloxyethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 170312615
2-[2-[3-[(2,2-dimethylhydrazinyl)methyl]phenoxy]ethoxy]ethyl N,N-bis[(3-methoxyphenyl)methyl]carbamate
CID 175706492
2-pyridin-2-yloxyethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 170312640
[6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 164739638
bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate
CID 164739457
2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 164739760
3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide
CID 164739686
[3-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]-5-(dimethylamino)phenyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
CID 164739459
[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]-5-[(2,2-dimethylhydrazinyl)methyl]phenyl] N,N-bis[(3-methoxyphenyl)methyl]carbamate
CID 164739584
2-(4-butoxyphenoxy)-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 21119889
3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline
CID 167466319
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The IUPAC name of 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate (CID 164739775) is 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The canonical SMILES for 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate is COc1cccc(CN(Cc2ccc(N(C)C)cc2)C(=O)OCCOc2cncc(OCCOC(=O)N(Cc3ccc(N(C)C)cc3)Cc3cccc(OC)c3)c2)c1.
What is the InChIKey of 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The InChIKey is KHWASPUCLFCJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N5O8/c1-47(2)38-17-13-34(14-18-38)30-49(32-36-9-7-11-40(25-36)53-5)44(51)57-23-21-55-42-27-43(29-46-28-42)56-22-24-58-45(52)50(33-37-10-8-12-41(26-37)54-6)31-35-15-19-39(20-16-35)48(3)4/h7-20,25-29H,21-24,30-33H2,1-6H3.
What are the key properties of 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate?
2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate has a molecular weight of 791.95 g/mol, XLogP of 7.67, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 164739775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).