1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine

C39H59N3O4 — CID 173253979

IUPAC1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine
SMILESCOc1cccc(CCN(C)CCCC(C(C)CCN(C)CCc2cccc(OC)c2OC)N(C)CCc2ccccc2)c1OC
InChIInChI=1S/C39H59N3O4/c1-31(22-27-41(3)29-25-34-18-13-21-37(44-6)39(34)46-8)35(42(4)30-23-32-15-10-9-11-16-32)19-14-26-40(2)28-24-33-17-12-20-36(43-5)38(33)45-7/h9-13,15-18,20-21,31,35H,14,19,22-30H2,1-8H3
InChIKeyYJYONPNEAYCOSX-UHFFFAOYSA-N
MW633.92 g/mol
LogP6.72
Rot. Bonds22

About 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine

1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine (PubChem CID 173253979) has the molecular formula C39H59N3O4 and a molecular weight of 633.92 g/mol. Its IUPAC name is 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine.

Molecular Properties

Compound Name1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine
PubChem CID173253979
Molecular FormulaC39H59N3O4
Molecular Weight633.92 g/mol
Exact Mass633.45
IUPAC Name1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine
SMILESCOc1cccc(CCN(C)CCCC(C(C)CCN(C)CCc2cccc(OC)c2OC)N(C)CCc2ccccc2)c1OC
InChIInChI=1S/C39H59N3O4/c1-31(22-27-41(3)29-25-34-18-13-21-37(44-6)39(34)46-8)35(42(4)30-23-32-15-10-9-11-16-32)19-14-26-40(2)28-24-33-17-12-20-36(43-5)38(33)45-7/h9-13,15-18,20-21,31,35H,14,19,22-30H2,1-8H3
InChIKeyYJYONPNEAYCOSX-UHFFFAOYSA-N
XLogP6.72
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.92
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,6-dimethoxyphenyl) 2-[methyl(2-phenylethyl)amino]propanoate
CID 57296418
1-N-methyl-1-N-(2-phenylethyl)butane-1,3-diamine
CID 65488739
N,N'-diamino-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide
CID 156522412
N-methyl-4-phenyl-N-(2-phenylethyl)butan-2-amine;hydrochloride
CID 158803245
N'-[2-(2-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 94258994
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 70372144
1-[2-(2,3-dimethoxyphenyl)ethyl]-1-methylurea
CID 3052715
3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid
CID 90704143
2-[2-(2-methoxyphenyl)ethyl-methylamino]ethanethiol
CID 115224424
N-benzyl-N-butan-2-yl-3-(2,3-dimethoxyphenyl)propanamide
CID 55365562

Frequently Asked Questions

What is the IUPAC name of 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine?
The IUPAC name of 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine (CID 173253979) is 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine.
What is the SMILES notation for 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine?
The canonical SMILES for 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine is COc1cccc(CCN(C)CCCC(C(C)CCN(C)CCc2cccc(OC)c2OC)N(C)CCc2ccccc2)c1OC.
What is the InChIKey of 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine?
The InChIKey is YJYONPNEAYCOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N3O4/c1-31(22-27-41(3)29-25-34-18-13-21-37(44-6)39(34)46-8)35(42(4)30-23-32-15-10-9-11-16-32)19-14-26-40(2)28-24-33-17-12-20-36(43-5)38(33)45-7/h9-13,15-18,20-21,31,35H,14,19,22-30H2,1-8H3.
What are the key properties of 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine?
1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine has a molecular weight of 633.92 g/mol, XLogP of 6.72, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,7-N-bis[2-(2,3-dimethoxyphenyl)ethyl]-1-N,4-N,7-N,3-tetramethyl-4-N-(2-phenylethyl)heptane-1,4,7-triamine is sourced from PubChem (CID 173253979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).