benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate

C19H19N3O2 — CID 170493997

IUPACbenzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate
SMILESN#Cc1c(N)cccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H19N3O2/c20-13-17-16(10-6-11-18(17)21)9-4-5-12-22-19(23)24-14-15-7-2-1-3-8-15/h1-4,6-11H,5,12,14,21H2,(H,22,23)
InChIKeyVOEQIHLTRXDVHQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.47
Rot. Bonds6

About benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate

benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate (PubChem CID 170493997) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate
PubChem CID170493997
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Namebenzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate
SMILESN#Cc1c(N)cccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H19N3O2/c20-13-17-16(10-6-11-18(17)21)9-4-5-12-22-19(23)24-14-15-7-2-1-3-8-15/h1-4,6-11H,5,12,14,21H2,(H,22,23)
InChIKeyVOEQIHLTRXDVHQ-UHFFFAOYSA-N
XLogP3.47
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]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-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
benzyl N-(4-quinolin-8-ylbut-3-enyl)carbamate
CID 170494232
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate (CID 170493997) is benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate is N#Cc1c(N)cccc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate?
The InChIKey is VOEQIHLTRXDVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c20-13-17-16(10-6-11-18(17)21)9-4-5-12-22-19(23)24-14-15-7-2-1-3-8-15/h1-4,6-11H,5,12,14,21H2,(H,22,23).
What are the key properties of benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate?
benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).