N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide

C18H25N5O2 — CID 5273754

IUPACN-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide
SMILESCC(C)[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25N5O2/c1-12(2)16(17(24)19-13-8-4-3-5-9-13)20-18(25)23-15-11-7-6-10-14(15)21-22-23/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,19,24)(H,20,25)/t16-/m0/s1
InChIKeyFHKALBCCNXQEEI-INIZCTEOSA-N
MW343.43 g/mol
LogP2.46
Rot. Bonds4

About N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide

N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide (PubChem CID 5273754) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide
PubChem CID5273754
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide
SMILESCC(C)[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25N5O2/c1-12(2)16(17(24)19-13-8-4-3-5-9-13)20-18(25)23-15-11-7-6-10-14(15)21-22-23/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,19,24)(H,20,25)/t16-/m0/s1
InChIKeyFHKALBCCNXQEEI-INIZCTEOSA-N
XLogP2.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-hexylbenzotriazole-1-carboxamide
CID 58271110
N-(4-phenylbutyl)-1H-benzo[d][1,2,3]triazole-1-carboxamide
CID 86663116
2-Benzotriazol-1-yl-N-cyclohexyl-acetamide
CID 648490
1-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]-3-cyclohexylthiourea
CID 848937
tert-butyl N-[2-(benzotriazol-1-yl)-2-oxoethyl]carbamate
CID 16754431
N-Phenyl-1H-1,2,3-benzotriazole-1-carboxamide
CID 4420145
EDJ-MED-06d94977-1
CID 154872711
ALP-POS-a1bdc92a-1
CID 156906889
N-[(1S)-1-(cyclopentylcarbamoyl)-2-methyl-propyl]benzotriazole-1-carboxamide
CID 5273753
N-[(1S)-1-(cyclopentylcarbamoyl)-3-methyl-butyl]benzotriazole-1-carboxamide
CID 5273757
N-[(1S)-1-(cyclohexylcarbamoyl)-3-methyl-butyl]benzotriazole-1-carboxamide
CID 5273821
N-[(1S)-1-(cyclohexylmethylcarbamoyl)-3-methyl-butyl]benzotriazole-1-carboxamide
CID 5273822

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide (CID 5273754) is N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide is CC(C)[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC1CCCCC1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide?
The InChIKey is FHKALBCCNXQEEI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(2)16(17(24)19-13-8-4-3-5-9-13)20-18(25)23-15-11-7-6-10-14(15)21-22-23/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,19,24)(H,20,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide?
N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide is sourced from PubChem (CID 5273754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).