N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide

C27H31N3O4 — CID 42313354

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OC
InChIInChI=1S/C27H31N3O4/c1-32-24-18-26(34-3)25(33-2)17-23(24)27(31)28-21-9-11-22(12-10-21)30-15-13-29(14-16-30)19-20-7-5-4-6-8-20/h4-12,17-18H,13-16,19H2,1-3H3,(H,28,31)
InChIKeyZXKVMMCYTQWBCL-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.29
Rot. Bonds8

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide (PubChem CID 42313354) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
PubChem CID42313354
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OC
InChIInChI=1S/C27H31N3O4/c1-32-24-18-26(34-3)25(33-2)17-23(24)27(31)28-21-9-11-22(12-10-21)30-15-13-29(14-16-30)19-20-7-5-4-6-8-20/h4-12,17-18H,13-16,19H2,1-3H3,(H,28,31)
InChIKeyZXKVMMCYTQWBCL-UHFFFAOYSA-N
XLogP4.29
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 42315476
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 42315505
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methyl-3-phenylbenzamide
CID 141188313
2-[4-(4-benzylpiperazin-1-yl)anilino]-N-(2-methoxyphenyl)propanamide
CID 55382048
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46524125

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide (CID 42313354) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OC.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide?
The InChIKey is ZXKVMMCYTQWBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-32-24-18-26(34-3)25(33-2)17-23(24)27(31)28-21-9-11-22(12-10-21)30-15-13-29(14-16-30)19-20-7-5-4-6-8-20/h4-12,17-18H,13-16,19H2,1-3H3,(H,28,31).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide has a molecular weight of 461.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 42313354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).