benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate

C19H22N4O2 — CID 3517933

IUPACbenzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)n1nc2ccccc2n1
InChIInChI=1S/C19H22N4O2/c1-14(2)12-18(23-21-16-10-6-7-11-17(16)22-23)20-19(24)25-13-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,20,24)
InChIKeySQYOIBAKQTZJFI-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.90
Rot. Bonds6

About benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate

benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate (PubChem CID 3517933) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate
PubChem CID3517933
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Namebenzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)n1nc2ccccc2n1
InChIInChI=1S/C19H22N4O2/c1-14(2)12-18(23-21-16-10-6-7-11-17(16)22-23)20-19(24)25-13-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,20,24)
InChIKeySQYOIBAKQTZJFI-UHFFFAOYSA-N
XLogP3.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 5135401
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
benzyl N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10066042
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate (CID 3517933) is benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)n1nc2ccccc2n1.
What is the InChIKey of benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate?
The InChIKey is SQYOIBAKQTZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-14(2)12-18(23-21-16-10-6-7-11-17(16)22-23)20-19(24)25-13-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,20,24).
What are the key properties of benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate?
benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate is sourced from PubChem (CID 3517933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).