[6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate

C43H49N5O6 — CID 164739638

IUPAC[6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)OCc2cccc(COC(=O)N(Cc3ccc(OC)cc3)Cc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C43H49N5O6/c1-45(2)38-18-10-32(11-19-38)26-47(28-34-14-22-40(51-5)23-15-34)42(49)53-30-36-8-7-9-37(44-36)31-54-43(50)48(29-35-16-24-41(52-6)25-17-35)27-33-12-20-39(21-13-33)46(3)4/h7-25H,26-31H2,1-6H3
InChIKeyCJAJUSKATGXOGY-UHFFFAOYSA-N
MW731.89 g/mol
LogP7.91
Rot. Bonds16

About [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate

[6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 164739638) has the molecular formula C43H49N5O6 and a molecular weight of 731.89 g/mol. Its IUPAC name is [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID164739638
Molecular FormulaC43H49N5O6
Molecular Weight731.89 g/mol
Exact Mass731.37
IUPAC Name[6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)OCc2cccc(COC(=O)N(Cc3ccc(OC)cc3)Cc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C43H49N5O6/c1-45(2)38-18-10-32(11-19-38)26-47(28-34-14-22-40(51-5)23-15-34)42(49)53-30-36-8-7-9-37(44-36)31-54-43(50)48(29-35-16-24-41(52-6)25-17-35)27-33-12-20-39(21-13-33)46(3)4/h7-25H,26-31H2,1-6H3
InChIKeyCJAJUSKATGXOGY-UHFFFAOYSA-N
XLogP7.91
TPSA96.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-pyridin-2-yloxyethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 170312640
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
N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamoyl chloride
CID 164739560
[3-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]-5-(dimethylamino)phenyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
CID 164739459
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
3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide
CID 164739686
2-pyridin-2-yloxyethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 170312615
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 78837535
N-[[4-(dimethylamino)phenyl]methyl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 35573662
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
1-[[4-(dimethylamino)phenyl]methyl]-1-(4-methoxyphenyl)-3-(3-methylphenyl)urea
CID 42706243
(4-methoxyphenyl)methyl silylformate
CID 123289214

Frequently Asked Questions

What is the IUPAC name of [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of [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) is [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)OCc2cccc(COC(=O)N(Cc3ccc(OC)cc3)Cc3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is CJAJUSKATGXOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N5O6/c1-45(2)38-18-10-32(11-19-38)26-47(28-34-14-22-40(51-5)23-15-34)42(49)53-30-36-8-7-9-37(44-36)31-54-43(50)48(29-35-16-24-41(52-6)25-17-35)27-33-12-20-39(21-13-33)46(3)4/h7-25H,26-31H2,1-6H3.
What are the key properties of [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
[6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 731.89 g/mol, XLogP of 7.91, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 164739638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).