N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide

C24H31N5O2 — CID 11796459

IUPACN-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide
SMILES[H]/N=C(\N)N1CCCC(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C24H31N5O2/c1-24(2,3)18-12-10-16(11-13-18)21(30)27-19-8-4-5-9-20(19)28-22(31)17-7-6-14-29(15-17)23(25)26/h4-5,8-13,17H,6-7,14-15H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31)
InChIKeyFGEREYFDTXCNSI-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.78
Rot. Bonds4

About N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide

N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide (PubChem CID 11796459) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide
PubChem CID11796459
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide
SMILES[H]/N=C(\N)N1CCCC(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C24H31N5O2/c1-24(2,3)18-12-10-16(11-13-18)21(30)27-19-8-4-5-9-20(19)28-22(31)17-7-6-14-29(15-17)23(25)26/h4-5,8-13,17H,6-7,14-15H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31)
InChIKeyFGEREYFDTXCNSI-UHFFFAOYSA-N
XLogP3.78
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 55798853
1-(4-chlorobenzoyl)-N-[2-[(4-chlorobenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 46439094
N-[2-[(3-aminocyclohexanecarbonyl)amino]phenyl]-4-tert-butylbenzamide;hydrochloride
CID 119711154
1-acetyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
CID 110686139
(3R)-N-(2-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857586
3-N-[2-(methylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide
CID 43022872
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
(3S)-1-(2,2-dimethylpropanoyl)-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 94857559
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307
1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide
CID 4993404
4-[(1-carbamoylpiperidine-3-carbonyl)amino]benzoic acid
CID 43170125
(3S)-3-N-[4-(methylcarbamoyl)phenyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9091528

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide?
The IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide (CID 11796459) is N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide is [H]/N=C(\N)N1CCCC(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide?
The InChIKey is FGEREYFDTXCNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-24(2,3)18-12-10-16(11-13-18)21(30)27-19-8-4-5-9-20(19)28-22(31)17-7-6-14-29(15-17)23(25)26/h4-5,8-13,17H,6-7,14-15H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31).
What are the key properties of N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide?
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-1-carbamimidoylpiperidine-3-carboxamide is sourced from PubChem (CID 11796459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).