(E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C25H32N4O2 — CID 155534963

IUPAC(E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESNCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIInChI=1S/C25H32N4O2/c26-18-22-6-3-8-23(17-22)25(31)29-15-11-20(12-16-29)5-1-2-14-28-24(30)10-9-21-7-4-13-27-19-21/h3-4,6-10,13,17,19-20H,1-2,5,11-12,14-16,18,26H2,(H,28,30)/b10-9+
InChIKeyWEPGGNXWWVQUNN-MDZDMXLPSA-N
MW420.56 g/mol
LogP3.39
Rot. Bonds9

About (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155534963) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155534963
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESNCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIInChI=1S/C25H32N4O2/c26-18-22-6-3-8-23(17-22)25(31)29-15-11-20(12-16-29)5-1-2-14-28-24(30)10-9-21-7-4-13-27-19-21/h3-4,6-10,13,17,19-20H,1-2,5,11-12,14-16,18,26H2,(H,28,30)/b10-9+
InChIKeyWEPGGNXWWVQUNN-MDZDMXLPSA-N
XLogP3.39
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 155534963) is (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is NCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1.
What is the InChIKey of (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is WEPGGNXWWVQUNN-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H32N4O2/c26-18-22-6-3-8-23(17-22)25(31)29-15-11-20(12-16-29)5-1-2-14-28-24(30)10-9-21-7-4-13-27-19-21/h3-4,6-10,13,17,19-20H,1-2,5,11-12,14-16,18,26H2,(H,28,30)/b10-9+.
What are the key properties of (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 420.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155534963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).