N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide

C36H59N5O6 — CID 146199362

IUPACN-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N(CCCCN)CCCNCCCN(CCCCN)C(=O)CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C36H59N5O6/c1-44-31-15-11-29(27-33(31)46-3)13-17-35(42)40(23-7-5-19-37)25-9-21-39-22-10-26-41(24-8-6-20-38)36(43)18-14-30-12-16-32(45-2)34(28-30)47-4/h11-12,15-16,27-28,39H,5-10,13-14,17-26,37-38H2,1-4H3
InChIKeyRVFZROJCACSHKE-UHFFFAOYSA-N
MW657.90 g/mol
LogP3.79
Rot. Bonds26

About N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide

N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 146199362) has the molecular formula C36H59N5O6 and a molecular weight of 657.90 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
PubChem CID146199362
Molecular FormulaC36H59N5O6
Molecular Weight657.90 g/mol
Exact Mass657.45
IUPAC NameN-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N(CCCCN)CCCNCCCN(CCCCN)C(=O)CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C36H59N5O6/c1-44-31-15-11-29(27-33(31)46-3)13-17-35(42)40(23-7-5-19-37)25-9-21-39-22-10-26-41(24-8-6-20-38)36(43)18-14-30-12-16-32(45-2)34(28-30)47-4/h11-12,15-16,27-28,39H,5-10,13-14,17-26,37-38H2,1-4H3
InChIKeyRVFZROJCACSHKE-UHFFFAOYSA-N
XLogP3.79
TPSA141.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.90
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 145301444
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 176842506
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
3-(3-amino-4-methoxyphenyl)-N,N-dibutylpropanamide
CID 82071433
N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
6-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-3-ylmethyl)hexanamide
CID 5094204
N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 67415679
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 176842505
2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide (CID 146199362) is N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)N(CCCCN)CCCNCCCN(CCCCN)C(=O)CCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is RVFZROJCACSHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N5O6/c1-44-31-15-11-29(27-33(31)46-3)13-17-35(42)40(23-7-5-19-37)25-9-21-39-22-10-26-41(24-8-6-20-38)36(43)18-14-30-12-16-32(45-2)34(28-30)47-4/h11-12,15-16,27-28,39H,5-10,13-14,17-26,37-38H2,1-4H3.
What are the key properties of N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide?
N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 657.90 g/mol, XLogP of 3.79, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 146199362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).