3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide

C27H29N3O3 — CID 1057837

IUPAC3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)c1
InChIInChI=1S/C27H29N3O3/c1-20-6-3-4-7-21(20)19-26(31)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-27(32)22-8-5-9-25(18-22)33-2/h3-13,18H,14-17,19H2,1-2H3,(H,28,32)
InChIKeyLLUUCJYTXZRJAT-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.15
Rot. Bonds6

About 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide

3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 1057837) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
PubChem CID1057837
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)c1
InChIInChI=1S/C27H29N3O3/c1-20-6-3-4-7-21(20)19-26(31)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-27(32)22-8-5-9-25(18-22)33-2/h3-13,18H,14-17,19H2,1-2H3,(H,28,32)
InChIKeyLLUUCJYTXZRJAT-UHFFFAOYSA-N
XLogP4.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 3949255
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-3-methoxybenzamide
CID 3161473
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
3-methoxy-N-[6-[4-(2-phenylacetyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053043
3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
CID 1057811
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260
3-methoxy-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 17226023

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide (CID 1057837) is 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The InChIKey is LLUUCJYTXZRJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-6-3-4-7-21(20)19-26(31)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-27(32)22-8-5-9-25(18-22)33-2/h3-13,18H,14-17,19H2,1-2H3,(H,28,32).
What are the key properties of 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 1057837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).