butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate

C20H24ClNO3 — CID 10215615

IUPACbutyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate
SMILESCCCCOC(=O)Nc1cc(CCCl)ccc1OCc1ccccc1
InChIInChI=1S/C20H24ClNO3/c1-2-3-13-24-20(23)22-18-14-16(11-12-21)9-10-19(18)25-15-17-7-5-4-6-8-17/h4-10,14H,2-3,11-13,15H2,1H3,(H,22,23)
InChIKeyGKZSNFMKGDGOGU-UHFFFAOYSA-N
MW361.87 g/mol
LogP5.40
Rot. Bonds9

About butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate

butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate (PubChem CID 10215615) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate
PubChem CID10215615
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Namebutyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate
SMILESCCCCOC(=O)Nc1cc(CCCl)ccc1OCc1ccccc1
InChIInChI=1S/C20H24ClNO3/c1-2-3-13-24-20(23)22-18-14-16(11-12-21)9-10-19(18)25-15-17-7-5-4-6-8-17/h4-10,14H,2-3,11-13,15H2,1H3,(H,22,23)
InChIKeyGKZSNFMKGDGOGU-UHFFFAOYSA-N
XLogP5.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.40
H-Bond Donors ≤ 51
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

methyl N-[5-[2-(benzylamino)ethyl]-2-phenylmethoxyphenyl]carbamate
CID 71023999
[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea
CID 70412957
ethyl N-(5-acetyl-2-phenylmethoxyphenyl)carbamate
CID 21435529
1-methyl-3-[5-[2-[2-phenylethyl(propyl)amino]ethyl]-2-phenylmethoxyphenyl]urea
CID 57124072
1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea
CID 54410248
propyl N-(4-phenylmethoxyphenyl)carbamate
CID 19169909
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate
CID 71412378
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
butyl N-(2-sulfamoylphenyl)carbamate
CID 140550140

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate?
The IUPAC name of butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate (CID 10215615) is butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate.
What is the SMILES notation for butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate?
The canonical SMILES for butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate is CCCCOC(=O)Nc1cc(CCCl)ccc1OCc1ccccc1.
What is the InChIKey of butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate?
The InChIKey is GKZSNFMKGDGOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-2-3-13-24-20(23)22-18-14-16(11-12-21)9-10-19(18)25-15-17-7-5-4-6-8-17/h4-10,14H,2-3,11-13,15H2,1H3,(H,22,23).
What are the key properties of butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate?
butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate has a molecular weight of 361.87 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate is sourced from PubChem (CID 10215615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).