4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

C27H31N5O3 — CID 42671694

IUPAC4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(N)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O3/c1-30(19-20-6-4-3-5-7-20)26(33)24-18-21(28)8-13-25(24)31-14-16-32(17-15-31)27(34)29-22-9-11-23(35-2)12-10-22/h3-13,18H,14-17,19,28H2,1-2H3,(H,29,34)
InChIKeyZSVVWQRBTXCCIO-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.90
Rot. Bonds6

About 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 42671694) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID42671694
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(N)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O3/c1-30(19-20-6-4-3-5-7-20)26(33)24-18-21(28)8-13-25(24)31-14-16-32(17-15-31)27(34)29-22-9-11-23(35-2)12-10-22/h3-13,18H,14-17,19,28H2,1-2H3,(H,29,34)
InChIKeyZSVVWQRBTXCCIO-UHFFFAOYSA-N
XLogP3.90
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide 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-benzyl-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-methyl-5-(propanoylamino)benzamide
CID 42673175
4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42671675
4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42673345
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42675329
methyl 2-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113629
4-(2,4-dimethoxyphenyl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 3756709
4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42673346
N-(4-methoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 30938006
4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
CID 42673301
4-(2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 3338318
5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
CID 42673473
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 42671694) is 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc(N)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is ZSVVWQRBTXCCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-30(19-20-6-4-3-5-7-20)26(33)24-18-21(28)8-13-25(24)31-14-16-32(17-15-31)27(34)29-22-9-11-23(35-2)12-10-22/h3-13,18H,14-17,19,28H2,1-2H3,(H,29,34).
What are the key properties of 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42671694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).