N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide

C24H33N3O — CID 91683980

IUPACN-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide
SMILESCc1cc(N)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC(C)C1
InChIInChI=1S/C24H33N3O/c1-16-7-6-12-27(15-16)22-14-21(20(25)13-17(22)2)26-23(28)18-8-10-19(11-9-18)24(3,4)5/h8-11,13-14,16H,6-7,12,15,25H2,1-5H3,(H,26,28)
InChIKeyTXBOSBVQJQFLRK-UHFFFAOYSA-N
MW379.55 g/mol
LogP5.36
Rot. Bonds3

About N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide

N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide (PubChem CID 91683980) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide
PubChem CID91683980
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC NameN-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide
SMILESCc1cc(N)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC(C)C1
InChIInChI=1S/C24H33N3O/c1-16-7-6-12-27(15-16)22-14-21(20(25)13-17(22)2)26-23(28)18-8-10-19(11-9-18)24(3,4)5/h8-11,13-14,16H,6-7,12,15,25H2,1-5H3,(H,26,28)
InChIKeyTXBOSBVQJQFLRK-UHFFFAOYSA-N
XLogP5.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-4-methyl-5-[(3R)-3-methylpiperidin-1-yl]phenyl]-2-methylpropanamide
CID 99969006
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
N-[2-amino-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylphenyl]-3-methylbenzamide
CID 99969105
N-(2-amino-5-chloro-4-methylphenyl)-4-tert-butylbenzamide
CID 91687297
3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053716
N-[2-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylphenyl]-2-methylbenzamide
CID 91683959
N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892080
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
N-[4-amino-2-chloro-5-(2-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide
CID 50881555
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-[2-amino-5-(4-ethylpiperazin-1-yl)-4-methylphenyl]benzamide
CID 91683990
2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95054138

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide (CID 91683980) is N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide is Cc1cc(N)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC(C)C1.
What is the InChIKey of N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide?
The InChIKey is TXBOSBVQJQFLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-16-7-6-12-27(15-16)22-14-21(20(25)13-17(22)2)26-23(28)18-8-10-19(11-9-18)24(3,4)5/h8-11,13-14,16H,6-7,12,15,25H2,1-5H3,(H,26,28).
What are the key properties of N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide?
N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide has a molecular weight of 379.55 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 91683980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).