2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide

C22H26ClN3O2 — CID 144627034

IUPAC2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide
SMILESCCNC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3ccccc3)cc2Cl)C1
InChIInChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-17-10-11-18(14-17)26(2)21(27)19-12-9-16(13-20(19)23)15-7-5-4-6-8-15/h4-9,12-13,17-18H,3,10-11,14H2,1-2H3,(H2,24,25,28)/t17-,18+/m0/s1
InChIKeyDCCRPYVMWJXKMD-ZWKOTPCHSA-N
MW399.92 g/mol
LogP4.32
Rot. Bonds5

About 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide

2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide (PubChem CID 144627034) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide
PubChem CID144627034
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide
SMILESCCNC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3ccccc3)cc2Cl)C1
InChIInChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-17-10-11-18(14-17)26(2)21(27)19-12-9-16(13-20(19)23)15-7-5-4-6-8-15/h4-9,12-13,17-18H,3,10-11,14H2,1-2H3,(H2,24,25,28)/t17-,18+/m0/s1
InChIKeyDCCRPYVMWJXKMD-ZWKOTPCHSA-N
XLogP4.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide?
The IUPAC name of 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide (CID 144627034) is 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide?
The canonical SMILES for 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide is CCNC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3ccccc3)cc2Cl)C1.
What is the InChIKey of 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide?
The InChIKey is DCCRPYVMWJXKMD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-17-10-11-18(14-17)26(2)21(27)19-12-9-16(13-20(19)23)15-7-5-4-6-8-15/h4-9,12-13,17-18H,3,10-11,14H2,1-2H3,(H2,24,25,28)/t17-,18+/m0/s1.
What are the key properties of 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide?
2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide has a molecular weight of 399.92 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,3S)-3-(ethylcarbamoylamino)cyclopentyl]-N-methyl-4-phenylbenzamide is sourced from PubChem (CID 144627034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).