[cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate

C23H18ClN3O3 — CID 21125471

IUPAC[cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate
SMILESN#CC(OC(=O)N(c1ccc(Cl)cc1)N1CC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H18ClN3O3/c24-18-9-11-19(12-10-18)27(26-13-14-26)23(28)30-22(16-25)17-5-4-8-21(15-17)29-20-6-2-1-3-7-20/h1-12,15,22H,13-14H2
InChIKeyMNDDZQQQORWPAN-UHFFFAOYSA-N
MW419.87 g/mol
LogP5.57
Rot. Bonds6

About [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate

[cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate (PubChem CID 21125471) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate
PubChem CID21125471
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate
SMILESN#CC(OC(=O)N(c1ccc(Cl)cc1)N1CC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H18ClN3O3/c24-18-9-11-19(12-10-18)27(26-13-14-26)23(28)30-22(16-25)17-5-4-8-21(15-17)29-20-6-2-1-3-7-20/h1-12,15,22H,13-14H2
InChIKeyMNDDZQQQORWPAN-UHFFFAOYSA-N
XLogP5.57
TPSA65.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate (CID 21125471) is [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate is N#CC(OC(=O)N(c1ccc(Cl)cc1)N1CC1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate?
The InChIKey is MNDDZQQQORWPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-18-9-11-19(12-10-18)27(26-13-14-26)23(28)30-22(16-25)17-5-4-8-21(15-17)29-20-6-2-1-3-7-20/h1-12,15,22H,13-14H2.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate?
[cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate has a molecular weight of 419.87 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] N-(aziridin-1-yl)-N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 21125471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).