3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide

C22H26ClN3O2 — CID 71720793

IUPAC3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-26(2)20-11-9-15(10-12-20)21(27)24-18-7-4-8-19(14-18)25-22(28)16-5-3-6-17(23)13-16/h3,5-6,9-13,18-19H,4,7-8,14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19-/m0/s1
InChIKeyRSKKUEYUIMNSNS-OALUTQOASA-N
MW399.92 g/mol
LogP3.88
Rot. Bonds5

About 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide

3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide (PubChem CID 71720793) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide
PubChem CID71720793
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-26(2)20-11-9-15(10-12-20)21(27)24-18-7-4-8-19(14-18)25-22(28)16-5-3-6-17(23)13-16/h3,5-6,9-13,18-19H,4,7-8,14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19-/m0/s1
InChIKeyRSKKUEYUIMNSNS-OALUTQOASA-N
XLogP3.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide?
The IUPAC name of 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide (CID 71720793) is 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide?
The canonical SMILES for 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide is CN(C)c1ccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide?
The InChIKey is RSKKUEYUIMNSNS-OALUTQOASA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-26(2)20-11-9-15(10-12-20)21(27)24-18-7-4-8-19(14-18)25-22(28)16-5-3-6-17(23)13-16/h3,5-6,9-13,18-19H,4,7-8,14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19-/m0/s1.
What are the key properties of 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide?
3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide has a molecular weight of 399.92 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,3S)-3-[[4-(dimethylamino)benzoyl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 71720793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).