(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate

C17H14ClN3O3 — CID 171824303

IUPAC(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
SMILESN#CC(=O)NCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClN3O3/c18-14-5-1-13(2-6-14)11-24-17(23)21-15-7-3-12(4-8-15)10-20-16(22)9-19/h1-8H,10-11H2,(H,20,22)(H,21,23)
InChIKeyKKTDKSBZDVEXRB-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.23
Rot. Bonds5

About (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate (PubChem CID 171824303) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
PubChem CID171824303
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
SMILESN#CC(=O)NCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClN3O3/c18-14-5-1-13(2-6-14)11-24-17(23)21-15-7-3-12(4-8-15)10-20-16(22)9-19/h1-8H,10-11H2,(H,20,22)(H,21,23)
InChIKeyKKTDKSBZDVEXRB-UHFFFAOYSA-N
XLogP3.23
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
(4-chlorophenyl)methyl N-[4-[[(2-methylpyrimidine-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824141
(4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824672
(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
CID 163342725
(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate
CID 171824566
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
(4-chlorophenyl)methyl N-[4-(pyridin-3-ylmethyl)phenyl]carbamate
CID 171824215
(4-chlorophenyl)methyl N-[4-(pyridin-2-ylmethyl)phenyl]carbamate
CID 171824793
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate
CID 171824487
(4-chlorophenyl)methyl N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]carbamate
CID 171824737
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate (CID 171824303) is (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate is N#CC(=O)NCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate?
The InChIKey is KKTDKSBZDVEXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-14-5-1-13(2-6-14)11-24-17(23)21-15-7-3-12(4-8-15)10-20-16(22)9-19/h1-8H,10-11H2,(H,20,22)(H,21,23).
What are the key properties of (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate has a molecular weight of 343.77 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate is sourced from PubChem (CID 171824303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).