3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide

C27H41N3O3 — CID 169109700

IUPAC3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide
SMILESNCCCCc1ccc(-c2ccc(CCC(=O)NCCNCCCCC(O)CO)cc2)cc1
InChIInChI=1S/C27H41N3O3/c28-17-3-1-5-22-7-12-24(13-8-22)25-14-9-23(10-15-25)11-16-27(33)30-20-19-29-18-4-2-6-26(32)21-31/h7-10,12-15,26,29,31-32H,1-6,11,16-21,28H2,(H,30,33)
InChIKeyRJRADZWVYAHMPN-UHFFFAOYSA-N
MW455.64 g/mol
LogP2.80
Rot. Bonds17

About 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide

3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide (PubChem CID 169109700) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide
PubChem CID169109700
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide
SMILESNCCCCc1ccc(-c2ccc(CCC(=O)NCCNCCCCC(O)CO)cc2)cc1
InChIInChI=1S/C27H41N3O3/c28-17-3-1-5-22-7-12-24(13-8-22)25-14-9-23(10-15-25)11-16-27(33)30-20-19-29-18-4-2-6-26(32)21-31/h7-10,12-15,26,29,31-32H,1-6,11,16-21,28H2,(H,30,33)
InChIKeyRJRADZWVYAHMPN-UHFFFAOYSA-N
XLogP2.80
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 169109813
3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide
CID 170077904
N-(4-aminobutyl)-3-(4-aminophenyl)propanamide
CID 115341376
3-(4-hydroxyphenyl)-N-[3-[4-[3-[3-(4-hydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide
CID 101370520
tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate
CID 169109948
3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 177101875
N-(3-aminopropyl)-3-pyridin-4-ylpropanamide
CID 79018013
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]dodecanediamide
CID 56967020
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 56967019
3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 169109866
N-(3-aminopropyl)-5-(4-tert-butylphenyl)pentanamide
CID 119406266
N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol
CID 145090132

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide?
The IUPAC name of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide (CID 169109700) is 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide.
What is the SMILES notation for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide is NCCCCc1ccc(-c2ccc(CCC(=O)NCCNCCCCC(O)CO)cc2)cc1.
What is the InChIKey of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide?
The InChIKey is RJRADZWVYAHMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c28-17-3-1-5-22-7-12-24(13-8-22)25-14-9-23(10-15-25)11-16-27(33)30-20-19-29-18-4-2-6-26(32)21-31/h7-10,12-15,26,29,31-32H,1-6,11,16-21,28H2,(H,30,33).
What are the key properties of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide?
3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide has a molecular weight of 455.64 g/mol, XLogP of 2.80, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-(5,6-dihydroxyhexylamino)ethyl]propanamide is sourced from PubChem (CID 169109700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).