(E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C32H41N3O — CID 155516301

IUPAC(E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(CCN(Cc2ccc(CCCCCNC(=O)/C=C/c3cccnc3)cc2)C(C)C)cc1
InChIInChI=1S/C32H41N3O/c1-26(2)35(23-20-29-12-10-27(3)11-13-29)25-31-16-14-28(15-17-31)8-5-4-6-22-34-32(36)19-18-30-9-7-21-33-24-30/h7,9-19,21,24,26H,4-6,8,20,22-23,25H2,1-3H3,(H,34,36)/b19-18+
InChIKeyHDEPWCQIPBWORL-VHEBQXMUSA-N
MW483.70 g/mol
LogP6.39
Rot. Bonds14

About (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155516301) has the molecular formula C32H41N3O and a molecular weight of 483.70 g/mol. Its IUPAC name is (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155516301
Molecular FormulaC32H41N3O
Molecular Weight483.70 g/mol
Exact Mass483.32
IUPAC Name(E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(CCN(Cc2ccc(CCCCCNC(=O)/C=C/c3cccnc3)cc2)C(C)C)cc1
InChIInChI=1S/C32H41N3O/c1-26(2)35(23-20-29-12-10-27(3)11-13-29)25-31-16-14-28(15-17-31)8-5-4-6-22-34-32(36)19-18-30-9-7-21-33-24-30/h7,9-19,21,24,26H,4-6,8,20,22-23,25H2,1-3H3,(H,34,36)/b19-18+
InChIKeyHDEPWCQIPBWORL-VHEBQXMUSA-N
XLogP6.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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N-(3,3-diphenylpropyl)pyridine-3-carboxamide
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Ro 23-7637
CID 129491
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CID 5193384
WF-536 Hydrochloride
CID 9860439
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CID 11472986

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 155516301) is (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is Cc1ccc(CCN(Cc2ccc(CCCCCNC(=O)/C=C/c3cccnc3)cc2)C(C)C)cc1.
What is the InChIKey of (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is HDEPWCQIPBWORL-VHEBQXMUSA-N. The full InChI is InChI=1S/C32H41N3O/c1-26(2)35(23-20-29-12-10-27(3)11-13-29)25-31-16-14-28(15-17-31)8-5-4-6-22-34-32(36)19-18-30-9-7-21-33-24-30/h7,9-19,21,24,26H,4-6,8,20,22-23,25H2,1-3H3,(H,34,36)/b19-18+.
What are the key properties of (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 483.70 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155516301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).