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

C20H21ClN2O3 — CID 170494713

IUPACbenzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
SMILESO=C(CCl)Nc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21ClN2O3/c21-14-19(24)23-18-11-9-16(10-12-18)6-4-5-13-22-20(25)26-15-17-7-2-1-3-8-17/h1-4,6-12H,5,13-15H2,(H,22,25)(H,23,24)
InChIKeyZSAUPSQOGUNYEG-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.19
Rot. Bonds8

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

benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate (PubChem CID 170494713) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
PubChem CID170494713
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Namebenzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
SMILESO=C(CCl)Nc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21ClN2O3/c21-14-19(24)23-18-11-9-16(10-12-18)6-4-5-13-22-20(25)26-15-17-7-2-1-3-8-17/h1-4,6-12H,5,13-15H2,(H,22,25)(H,23,24)
InChIKeyZSAUPSQOGUNYEG-UHFFFAOYSA-N
XLogP4.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid
CID 170494968
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate (CID 170494713) is benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate is O=C(CCl)Nc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate?
The InChIKey is ZSAUPSQOGUNYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c21-14-19(24)23-18-11-9-16(10-12-18)6-4-5-13-22-20(25)26-15-17-7-2-1-3-8-17/h1-4,6-12H,5,13-15H2,(H,22,25)(H,23,24).
What are the key properties of benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate?
benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate has a molecular weight of 372.85 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).