4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide

C22H24ClN3O — CID 90261013

IUPAC4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide
SMILESC[C@@H](NC1CC[C@H](c2ccc(C(=O)NCC#N)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O/c1-15(18-3-2-4-20(23)13-18)26-21-10-9-19(14-21)16-5-7-17(8-6-16)22(27)25-12-11-24/h2-8,13,15,19,21,26H,9-10,12,14H2,1H3,(H,25,27)/t15-,19+,21?/m1/s1
InChIKeyIADZDEFBPGOKHS-GAKLZJQJSA-N
MW381.91 g/mol
LogP4.58
Rot. Bonds6

About 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide

4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide (PubChem CID 90261013) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide.

Molecular Properties

Compound Name4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide
PubChem CID90261013
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide
SMILESC[C@@H](NC1CC[C@H](c2ccc(C(=O)NCC#N)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O/c1-15(18-3-2-4-20(23)13-18)26-21-10-9-19(14-21)16-5-7-17(8-6-16)22(27)25-12-11-24/h2-8,13,15,19,21,26H,9-10,12,14H2,1H3,(H,25,27)/t15-,19+,21?/m1/s1
InChIKeyIADZDEFBPGOKHS-GAKLZJQJSA-N
XLogP4.58
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide?
The IUPAC name of 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide (CID 90261013) is 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide.
What is the SMILES notation for 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide?
The canonical SMILES for 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide is C[C@@H](NC1CC[C@H](c2ccc(C(=O)NCC#N)cc2)C1)c1cccc(Cl)c1.
What is the InChIKey of 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide?
The InChIKey is IADZDEFBPGOKHS-GAKLZJQJSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-15(18-3-2-4-20(23)13-18)26-21-10-9-19(14-21)16-5-7-17(8-6-16)22(27)25-12-11-24/h2-8,13,15,19,21,26H,9-10,12,14H2,1H3,(H,25,27)/t15-,19+,21?/m1/s1.
What are the key properties of 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide?
4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide has a molecular weight of 381.91 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide is sourced from PubChem (CID 90261013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).