[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate

C22H22ClN3O3 — CID 91806238

IUPAC[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate
SMILESNC(=O)CC(CNCc1ccccc1Cl)OC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H22ClN3O3/c23-20-8-4-3-7-17(20)13-25-14-19(12-21(24)27)29-22(28)26-18-10-9-15-5-1-2-6-16(15)11-18/h1-11,19,25H,12-14H2,(H2,24,27)(H,26,28)
InChIKeyZRAVCKVZCUMVAX-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.08
Rot. Bonds8

About [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate

[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate (PubChem CID 91806238) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate.

Molecular Properties

Compound Name[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate
PubChem CID91806238
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate
SMILESNC(=O)CC(CNCc1ccccc1Cl)OC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H22ClN3O3/c23-20-8-4-3-7-17(20)13-25-14-19(12-21(24)27)29-22(28)26-18-10-9-15-5-1-2-6-16(15)11-18/h1-11,19,25H,12-14H2,(H2,24,27)(H,26,28)
InChIKeyZRAVCKVZCUMVAX-UHFFFAOYSA-N
XLogP4.08
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate?
The IUPAC name of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate (CID 91806238) is [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate.
What is the SMILES notation for [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate?
The canonical SMILES for [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate is NC(=O)CC(CNCc1ccccc1Cl)OC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate?
The InChIKey is ZRAVCKVZCUMVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-20-8-4-3-7-17(20)13-25-14-19(12-21(24)27)29-22(28)26-18-10-9-15-5-1-2-6-16(15)11-18/h1-11,19,25H,12-14H2,(H2,24,27)(H,26,28).
What are the key properties of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate?
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate has a molecular weight of 411.89 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate is sourced from PubChem (CID 91806238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).