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

C34H55N5O6 — CID 145301444

IUPACN-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N(CCCN)CCCNCCCN(CCCN)C(=O)CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C34H55N5O6/c1-42-29-13-9-27(25-31(29)44-3)11-15-33(40)38(21-5-17-35)23-7-19-37-20-8-24-39(22-6-18-36)34(41)16-12-28-10-14-30(43-2)32(26-28)45-4/h9-10,13-14,25-26,37H,5-8,11-12,15-24,35-36H2,1-4H3
InChIKeyIDKCBMVAJAHNMO-UHFFFAOYSA-N
MW629.84 g/mol
LogP3.01
Rot. Bonds24

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

N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 145301444) has the molecular formula C34H55N5O6 and a molecular weight of 629.84 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
PubChem CID145301444
Molecular FormulaC34H55N5O6
Molecular Weight629.84 g/mol
Exact Mass629.42
IUPAC NameN-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N(CCCN)CCCNCCCN(CCCN)C(=O)CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C34H55N5O6/c1-42-29-13-9-27(25-31(29)44-3)11-15-33(40)38(21-5-17-35)23-7-19-37-20-8-24-39(22-6-18-36)34(41)16-12-28-10-14-30(43-2)32(26-28)45-4/h9-10,13-14,25-26,37H,5-8,11-12,15-24,35-36H2,1-4H3
InChIKeyIDKCBMVAJAHNMO-UHFFFAOYSA-N
XLogP3.01
TPSA141.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.84
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 146199362
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
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
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
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
N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate
CID 91263870
tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 176842505

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide (CID 145301444) is N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)N(CCCN)CCCNCCCN(CCCN)C(=O)CCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is IDKCBMVAJAHNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N5O6/c1-42-29-13-9-27(25-31(29)44-3)11-15-33(40)38(21-5-17-35)23-7-19-37-20-8-24-39(22-6-18-36)34(41)16-12-28-10-14-30(43-2)32(26-28)45-4/h9-10,13-14,25-26,37H,5-8,11-12,15-24,35-36H2,1-4H3.
What are the key properties of N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide?
N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 629.84 g/mol, XLogP of 3.01, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 145301444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).