N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide

C27H36ClN5O3 — CID 42673259

IUPACN-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C27H36ClN5O3/c1-6-31(7-2)25(35)22-18-21(29-24(34)19-8-10-20(28)11-9-19)12-13-23(22)32-14-16-33(17-15-32)26(36)30-27(3,4)5/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,34)(H,30,36)
InChIKeyLNFRLHGRPISISW-UHFFFAOYSA-N
MW514.07 g/mol
LogP4.70
Rot. Bonds6

About N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide

N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide (PubChem CID 42673259) has the molecular formula C27H36ClN5O3 and a molecular weight of 514.07 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide
PubChem CID42673259
Molecular FormulaC27H36ClN5O3
Molecular Weight514.07 g/mol
Exact Mass513.25
IUPAC NameN-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C27H36ClN5O3/c1-6-31(7-2)25(35)22-18-21(29-24(34)19-8-10-20(28)11-9-19)12-13-23(22)32-14-16-33(17-15-32)26(36)30-27(3,4)5/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,34)(H,30,36)
InChIKeyLNFRLHGRPISISW-UHFFFAOYSA-N
XLogP4.70
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 54.70
H-Bond Donors ≤ 52
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

N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
5-[(4-chlorobenzoyl)amino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066011
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42676112
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N,N-diethyl-5-[(4-ethylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1066044
5-[(4-chlorophenyl)carbamoylamino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066980
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
CID 42676118
N,N-diethyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3374189
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 42678938

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide (CID 42673259) is N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The InChIKey is LNFRLHGRPISISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O3/c1-6-31(7-2)25(35)22-18-21(29-24(34)19-8-10-20(28)11-9-19)12-13-23(22)32-14-16-33(17-15-32)26(36)30-27(3,4)5/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,34)(H,30,36).
What are the key properties of N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide has a molecular weight of 514.07 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42673259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).