benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate

C18H19ClN2O2 — CID 170493712

IUPACbenzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
SMILESNc1cc(Cl)cc(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H19ClN2O2/c19-16-10-15(11-17(20)12-16)8-4-5-9-21-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13,20H2,(H,21,22)
InChIKeyVDJRDGCFNQONEE-UHFFFAOYSA-N
MW330.82 g/mol
LogP4.25
Rot. Bonds6

About benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate

benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate (PubChem CID 170493712) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
PubChem CID170493712
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Namebenzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
SMILESNc1cc(Cl)cc(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H19ClN2O2/c19-16-10-15(11-17(20)12-16)8-4-5-9-21-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13,20H2,(H,21,22)
InChIKeyVDJRDGCFNQONEE-UHFFFAOYSA-N
XLogP4.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate (CID 170493712) is benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate is Nc1cc(Cl)cc(C=CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate?
The InChIKey is VDJRDGCFNQONEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c19-16-10-15(11-17(20)12-16)8-4-5-9-21-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13,20H2,(H,21,22).
What are the key properties of benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate?
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate has a molecular weight of 330.82 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).