N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid

C33H40N4O5 — CID 14301801

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid
SMILESO=C(CCc1cccnc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C29H36N4O.C4H4O4/c34-28(16-15-25-10-9-17-30-24-25)31-18-7-8-19-32-20-22-33(23-21-32)29(26-11-3-1-4-12-26)27-13-5-2-6-14-27;5-3(6)1-2-4(7)8/h1-6,9-14,17,24,29H,7-8,15-16,18-23H2,(H,31,34);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNRBPXUOTAKADMT-WLHGVMLRSA-N
MW572.71 g/mol
LogP4.03
Rot. Bonds13

About N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid

N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid (PubChem CID 14301801) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid
PubChem CID14301801
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid
SMILESO=C(CCc1cccnc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C29H36N4O.C4H4O4/c34-28(16-15-25-10-9-17-30-24-25)31-18-7-8-19-32-20-22-33(23-21-32)29(26-11-3-1-4-12-26)27-13-5-2-6-14-27;5-3(6)1-2-4(7)8/h1-6,9-14,17,24,29H,7-8,15-16,18-23H2,(H,31,34);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNRBPXUOTAKADMT-WLHGVMLRSA-N
XLogP4.03
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid (CID 14301801) is N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid is O=C(CCc1cccnc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid?
The InChIKey is NRBPXUOTAKADMT-WLHGVMLRSA-N. The full InChI is InChI=1S/C29H36N4O.C4H4O4/c34-28(16-15-25-10-9-17-30-24-25)31-18-7-8-19-32-20-22-33(23-21-32)29(26-11-3-1-4-12-26)27-13-5-2-6-14-27;5-3(6)1-2-4(7)8/h1-6,9-14,17,24,29H,7-8,15-16,18-23H2,(H,31,34);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid?
N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid has a molecular weight of 572.71 g/mol, XLogP of 4.03, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-pyridin-3-ylpropanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 14301801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).