N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide

C25H33N5O3 — CID 167438165

IUPACN-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide
SMILESCCCNNC(=O)c1ccc(NC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C25H33N5O3/c1-2-16-28-30-25(33)21-11-13-22(14-12-21)29-24(32)9-5-3-4-6-18-27-23(31)15-10-20-8-7-17-26-19-20/h7-8,10-15,17,19,28H,2-6,9,16,18H2,1H3,(H,27,31)(H,29,32)(H,30,33)/b15-10+
InChIKeyQHHUXNDUTCMUPI-XNTDXEJSSA-N
MW451.57 g/mol
LogP3.44
Rot. Bonds14

About N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide

N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide (PubChem CID 167438165) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide.

Molecular Properties

Compound NameN-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide
PubChem CID167438165
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide
SMILESCCCNNC(=O)c1ccc(NC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C25H33N5O3/c1-2-16-28-30-25(33)21-11-13-22(14-12-21)29-24(32)9-5-3-4-6-18-27-23(31)15-10-20-8-7-17-26-19-20/h7-8,10-15,17,19,28H,2-6,9,16,18H2,1H3,(H,27,31)(H,29,32)(H,30,33)/b15-10+
InChIKeyQHHUXNDUTCMUPI-XNTDXEJSSA-N
XLogP3.44
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide
CID 155674141
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
N,N'-bis[4-(propylcarbamoyl)phenyl]hexanediamide
CID 17219362
(E)-1-pyridin-3-yloct-1-en-3-one
CID 70109374
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940
(E)-N-(5-hydroxy-4-methylpentyl)-3-pyridin-3-ylprop-2-enamide
CID 113340817
4-(hexanoylamino)-N-propylbenzamide
CID 17218821
N,N'-bis[4-(propylcarbamoyl)phenyl]pentanediamide
CID 17219363
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
(E)-N-[[4-(butylaminocarbamoyl)phenyl]methyl]-3-phenylprop-2-enamide
CID 139575800

Frequently Asked Questions

What is the IUPAC name of N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide?
The IUPAC name of N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide (CID 167438165) is N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide.
What is the SMILES notation for N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide?
The canonical SMILES for N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide is CCCNNC(=O)c1ccc(NC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide?
The InChIKey is QHHUXNDUTCMUPI-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-2-16-28-30-25(33)21-11-13-22(14-12-21)29-24(32)9-5-3-4-6-18-27-23(31)15-10-20-8-7-17-26-19-20/h7-8,10-15,17,19,28H,2-6,9,16,18H2,1H3,(H,27,31)(H,29,32)(H,30,33)/b15-10+.
What are the key properties of N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide?
N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide has a molecular weight of 451.57 g/mol, XLogP of 3.44, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide is sourced from PubChem (CID 167438165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).