4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

C23H29N5O3 — CID 42671675

IUPAC4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(N)cc3C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C23H29N5O3/c1-31-19-7-5-18(6-8-19)25-23(30)28-14-12-26(13-15-28)21-9-4-17(24)16-20(21)22(29)27-10-2-3-11-27/h4-9,16H,2-3,10-15,24H2,1H3,(H,25,30)
InChIKeyQXNISUMFLFXQQU-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.87
Rot. Bonds4

About 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 42671675) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID42671675
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(N)cc3C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C23H29N5O3/c1-31-19-7-5-18(6-8-19)25-23(30)28-14-12-26(13-15-28)21-9-4-17(24)16-20(21)22(29)27-10-2-3-11-27/h4-9,16H,2-3,10-15,24H2,1H3,(H,25,30)
InChIKeyQXNISUMFLFXQQU-UHFFFAOYSA-N
XLogP2.87
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.87
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'}

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Related Compounds

4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42671694
methyl 2-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113629
4-(3,5-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113111740
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422
1-N-(4-methoxyphenyl)-4-N-methyl-1,4-diazepane-1,4-dicarboxamide
CID 23800038
N-(4-methoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 30938006
4-[4-(cyclopentanecarbonylamino)-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678889
2,4-dimethoxy-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42755598
N-(4-methoxyphenyl)-1,6-diazacycloundecane-1-carboxamide
CID 144843106
4-[4-[(4-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678890
4-(2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 3338318
4-methoxy-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98292724

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 42671675) is 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc(N)cc3C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is QXNISUMFLFXQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-31-19-7-5-18(6-8-19)25-23(30)28-14-12-26(13-15-28)21-9-4-17(24)16-20(21)22(29)27-10-2-3-11-27/h4-9,16H,2-3,10-15,24H2,1H3,(H,25,30).
What are the key properties of 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42671675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).