phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate

C21H16ClNO4 — CID 140967749

IUPACphenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate
SMILESO=C(Oc1ccccc1)N(Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO4/c22-16-7-9-17(10-8-16)23(21(24)27-18-4-2-1-3-5-18)13-15-6-11-19-20(12-15)26-14-25-19/h1-12H,13-14H2
InChIKeyBCFLLLRJNHNYOW-UHFFFAOYSA-N
MW381.82 g/mol
LogP5.27
Rot. Bonds4

About phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate

phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate (PubChem CID 140967749) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Namephenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate
PubChem CID140967749
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Namephenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate
SMILESO=C(Oc1ccccc1)N(Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO4/c22-16-7-9-17(10-8-16)23(21(24)27-18-4-2-1-3-5-18)13-15-6-11-19-20(12-15)26-14-25-19/h1-12H,13-14H2
InChIKeyBCFLLLRJNHNYOW-UHFFFAOYSA-N
XLogP5.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide
CID 95318377
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
2-(1,3-benzodioxol-5-yloxy)-N-benzyl-N-phenylacetamide
CID 112978300
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 16574816
4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid
CID 14882837
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367942
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 132819642

Frequently Asked Questions

What is the IUPAC name of phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate?
The IUPAC name of phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate (CID 140967749) is phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate.
What is the SMILES notation for phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate?
The canonical SMILES for phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate is O=C(Oc1ccccc1)N(Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate?
The InChIKey is BCFLLLRJNHNYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4/c22-16-7-9-17(10-8-16)23(21(24)27-18-4-2-1-3-5-18)13-15-6-11-19-20(12-15)26-14-25-19/h1-12H,13-14H2.
What are the key properties of phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate?
phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate has a molecular weight of 381.82 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 140967749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).