N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide

C28H38N4O2 — CID 85302044

IUPACN-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
SMILESNCCCN(CCCCN(CCCN)C(=O)C=Cc1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C28H38N4O2/c29-19-9-23-31(27(33)17-15-25-11-3-1-4-12-25)21-7-8-22-32(24-10-20-30)28(34)18-16-26-13-5-2-6-14-26/h1-6,11-18H,7-10,19-24,29-30H2
InChIKeyHRPXYFPODCILTA-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.55
Rot. Bonds15

About N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide

N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide (PubChem CID 85302044) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
PubChem CID85302044
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC NameN-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
SMILESNCCCN(CCCCN(CCCN)C(=O)C=Cc1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C28H38N4O2/c29-19-9-23-31(27(33)17-15-25-11-3-1-4-12-25)21-7-8-22-32(24-10-20-30)28(34)18-16-26-13-5-2-6-14-26/h1-6,11-18H,7-10,19-24,29-30H2
InChIKeyHRPXYFPODCILTA-UHFFFAOYSA-N
XLogP3.55
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
(E)-N-(6-aminohexyl)-3-phenyl-N-[(E)-3-phenylprop-2-enoyl]prop-2-enamide
CID 141367752
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210
(E)-N-(4-aminobutyl)-N-ethyl-3-(4-methylphenyl)prop-2-enamide
CID 83969259
3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 82325965
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
CID 171647487
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 176514699
(E)-N,N-bis(2-methylpropyl)-3-phenylprop-2-enamide
CID 732127
(E)-9-amino-1-phenylnon-1-en-3-one
CID 140555712
(E)-N-(3-aminopropyl)-N-benzyl-3-(furan-2-yl)prop-2-enamide
CID 107366136

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide?
The IUPAC name of N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide (CID 85302044) is N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide is NCCCN(CCCCN(CCCN)C(=O)C=Cc1ccccc1)C(=O)C=Cc1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide?
The InChIKey is HRPXYFPODCILTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c29-19-9-23-31(27(33)17-15-25-11-3-1-4-12-25)21-7-8-22-32(24-10-20-30)28(34)18-16-26-13-5-2-6-14-26/h1-6,11-18H,7-10,19-24,29-30H2.
What are the key properties of N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide?
N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide has a molecular weight of 462.64 g/mol, XLogP of 3.55, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 85302044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).