[1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate

C48H59N5O10 — CID 164739556

IUPAC[1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate
SMILESCOc1ccc(CC(OCOC(=O)NCc2ccc(N(C)C)cc2)Oc2cc(OC(Cc3ccc(OC)cc3)OCOC(=O)NCc3ccc(N(C)C)cc3)cc(N(C)C)c2)cc1
InChIInChI=1S/C48H59N5O10/c1-51(2)38-17-9-36(10-18-38)30-49-47(54)60-32-58-45(25-34-13-21-41(56-7)22-14-34)62-43-27-40(53(5)6)28-44(29-43)63-46(26-35-15-23-42(57-8)24-16-35)59-33-61-48(55)50-31-37-11-19-39(20-12-37)52(3)4/h9-24,27-29,45-46H,25-26,30-33H2,1-8H3,(H,49,54)(H,50,55)
InChIKeyDLCPEFQTTWXFOJ-UHFFFAOYSA-N
MW866.02 g/mol
LogP7.60
Rot. Bonds23

About [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate

[1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate (PubChem CID 164739556) has the molecular formula C48H59N5O10 and a molecular weight of 866.02 g/mol. Its IUPAC name is [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate
PubChem CID164739556
Molecular FormulaC48H59N5O10
Molecular Weight866.02 g/mol
Exact Mass865.43
IUPAC Name[1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate
SMILESCOc1ccc(CC(OCOC(=O)NCc2ccc(N(C)C)cc2)Oc2cc(OC(Cc3ccc(OC)cc3)OCOC(=O)NCc3ccc(N(C)C)cc3)cc(N(C)C)c2)cc1
InChIInChI=1S/C48H59N5O10/c1-51(2)38-17-9-36(10-18-38)30-49-47(54)60-32-58-45(25-34-13-21-41(56-7)22-14-34)62-43-27-40(53(5)6)28-44(29-43)63-46(26-35-15-23-42(57-8)24-16-35)59-33-61-48(55)50-31-37-11-19-39(20-12-37)52(3)4/h9-24,27-29,45-46H,25-26,30-33H2,1-8H3,(H,49,54)(H,50,55)
InChIKeyDLCPEFQTTWXFOJ-UHFFFAOYSA-N
XLogP7.60
TPSA141.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.02
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate
CID 164739724
[1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate
CID 164739653
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519513
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-4-methoxybenzamide
CID 82546293
[1-(4-methoxyphenyl)-3-pyridin-3-yloxypropan-2-yl] N-[[4-(dimethylamino)phenyl]methyl]carbamate
CID 170568659
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53278903
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-5-methoxybenzamide
CID 27887990
N-[[4-(dimethylamino)phenyl]methyl]-6-methoxyquinoline-2-carboxamide
CID 33318425
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321
N'-[4-(dimethylamino)-2-methylphenyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 71894836
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111680068
N-[[4-(dimethylamino)phenyl]methyl]-2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetamide
CID 18087872

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate?
The IUPAC name of [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate (CID 164739556) is [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate.
What is the SMILES notation for [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate?
The canonical SMILES for [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate is COc1ccc(CC(OCOC(=O)NCc2ccc(N(C)C)cc2)Oc2cc(OC(Cc3ccc(OC)cc3)OCOC(=O)NCc3ccc(N(C)C)cc3)cc(N(C)C)c2)cc1.
What is the InChIKey of [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate?
The InChIKey is DLCPEFQTTWXFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N5O10/c1-51(2)38-17-9-36(10-18-38)30-49-47(54)60-32-58-45(25-34-13-21-41(56-7)22-14-34)62-43-27-40(53(5)6)28-44(29-43)63-46(26-35-15-23-42(57-8)24-16-35)59-33-61-48(55)50-31-37-11-19-39(20-12-37)52(3)4/h9-24,27-29,45-46H,25-26,30-33H2,1-8H3,(H,49,54)(H,50,55).
What are the key properties of [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate?
[1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate has a molecular weight of 866.02 g/mol, XLogP of 7.60, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 164739556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).