N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

C22H28ClN5O2 — CID 4310467

IUPACN-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C22H28ClN5O2/c1-2-3-12-24-22(30)28-15-13-27(14-16-28)20-10-8-19(9-11-20)26-21(29)25-18-6-4-17(23)5-7-18/h4-11H,2-3,12-16H2,1H3,(H,24,30)(H2,25,26,29)
InChIKeyWSUUFJWGVVQQRV-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.62
Rot. Bonds6

About N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 4310467) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID4310467
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC NameN-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C22H28ClN5O2/c1-2-3-12-24-22(30)28-15-13-27(14-16-28)20-10-8-19(9-11-20)26-21(29)25-18-6-4-17(23)5-7-18/h4-11H,2-3,12-16H2,1H3,(H,24,30)(H2,25,26,29)
InChIKeyWSUUFJWGVVQQRV-UHFFFAOYSA-N
XLogP4.62
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 3970845
4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide
CID 42767278
N-butyl-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4043726
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
4-(4-chlorophenyl)-N-(3-ethoxypropyl)piperazine-1-carboxamide
CID 17171276
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
4-(4-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 47442442
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
4-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 11574139
4-(3-acetamidophenyl)-N-butylpiperazine-1-carboxamide
CID 113103906
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 4310467) is N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is WSUUFJWGVVQQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-2-3-12-24-22(30)28-15-13-27(14-16-28)20-10-8-19(9-11-20)26-21(29)25-18-6-4-17(23)5-7-18/h4-11H,2-3,12-16H2,1H3,(H,24,30)(H2,25,26,29).
What are the key properties of N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 4310467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).