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

C34H44N4O2 — CID 14301795

IUPAC(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide
SMILESCCCCCOc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C34H44N4O2/c1-2-3-12-27-40-33-20-18-29(28-36-33)17-19-32(39)35-21-10-11-22-37-23-25-38(26-24-37)34(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-9,13-20,28,34H,2-3,10-12,21-27H2,1H3,(H,35,39)/b19-17+
InChIKeyYZEJKUXYDBJSNK-HTXNQAPBSA-N
MW540.75 g/mol
LogP5.97
Rot. Bonds15

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

(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide (PubChem CID 14301795) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide
PubChem CID14301795
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide
SMILESCCCCCOc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C34H44N4O2/c1-2-3-12-27-40-33-20-18-29(28-36-33)17-19-32(39)35-21-10-11-22-37-23-25-38(26-24-37)34(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-9,13-20,28,34H,2-3,10-12,21-27H2,1H3,(H,35,39)/b19-17+
InChIKeyYZEJKUXYDBJSNK-HTXNQAPBSA-N
XLogP5.97
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide (CID 14301795) is (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide is CCCCCOc1ccc(/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-pentoxy-3-pyridinyl)prop-2-enamide?
The InChIKey is YZEJKUXYDBJSNK-HTXNQAPBSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-2-3-12-27-40-33-20-18-29(28-36-33)17-19-32(39)35-21-10-11-22-37-23-25-38(26-24-37)34(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-9,13-20,28,34H,2-3,10-12,21-27H2,1H3,(H,35,39)/b19-17+.
What are the key properties of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide?
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide has a molecular weight of 540.75 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-pentoxy-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 14301795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).