(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide

C30H36N4O — CID 6436051

IUPAC(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C30H36N4O/c1-25-14-15-26(24-32-25)16-17-29(35)31-18-8-9-19-33-20-22-34(23-21-33)30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-17,24,30H,8-9,18-23H2,1H3,(H,31,35)/b17-16+
InChIKeyDVYCNKDRINREMB-WUKNDPDISA-N
MW468.65 g/mol
LogP4.71
Rot. Bonds10

About (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide

(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide (PubChem CID 6436051) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide
PubChem CID6436051
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C30H36N4O/c1-25-14-15-26(24-32-25)16-17-29(35)31-18-8-9-19-33-20-22-34(23-21-33)30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-17,24,30H,8-9,18-23H2,1H3,(H,31,35)/b17-16+
InChIKeyDVYCNKDRINREMB-WUKNDPDISA-N
XLogP4.71
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
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-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide (CID 6436051) is (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1.
What is the InChIKey of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide?
The InChIKey is DVYCNKDRINREMB-WUKNDPDISA-N. The full InChI is InChI=1S/C30H36N4O/c1-25-14-15-26(24-32-25)16-17-29(35)31-18-8-9-19-33-20-22-34(23-21-33)30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-17,24,30H,8-9,18-23H2,1H3,(H,31,35)/b17-16+.
What are the key properties of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide?
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide has a molecular weight of 468.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 6436051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).