2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide

C19H32Cl2N2O2 — CID 124925146

IUPAC2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1C[C@H](C[C@@H]2CC[C@@H](NC(=O)CCl)[C@H](C)C2)CC[C@@H]1NC(=O)CCl
InChIInChI=1S/C19H32Cl2N2O2/c1-12-7-14(3-5-16(12)22-18(24)10-20)9-15-4-6-17(13(2)8-15)23-19(25)11-21/h12-17H,3-11H2,1-2H3,(H,22,24)(H,23,25)/t12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyVXWXNPYLHIYPKY-KWRZAIAESA-N
MW391.38 g/mol
LogP3.70
Rot. Bonds6

About 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide

2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide (PubChem CID 124925146) has the molecular formula C19H32Cl2N2O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide
PubChem CID124925146
Molecular FormulaC19H32Cl2N2O2
Molecular Weight391.38 g/mol
Exact Mass390.18
IUPAC Name2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1C[C@H](C[C@@H]2CC[C@@H](NC(=O)CCl)[C@H](C)C2)CC[C@@H]1NC(=O)CCl
InChIInChI=1S/C19H32Cl2N2O2/c1-12-7-14(3-5-16(12)22-18(24)10-20)9-15-4-6-17(13(2)8-15)23-19(25)11-21/h12-17H,3-11H2,1-2H3,(H,22,24)(H,23,25)/t12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyVXWXNPYLHIYPKY-KWRZAIAESA-N
XLogP3.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R,4S)-4-[[(1R,3R,4R)-4-acetamido-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide
CID 129426674
(Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide
CID 70503053
3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 170027070
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloroacetamide
CID 14619230
2-chloro-N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]acetamide
CID 178190561
N-(2,4-dimethylcyclohexyl)-4-(methylamino)butanamide;hydrochloride
CID 119784936
3-chloro-N-(2,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 63995507
4-amino-N-(2,4-dimethylcyclohexyl)butanamide
CID 63997351
2-chloro-N-[(2,3-dimethylcyclobutyl)carbamoyl]acetamide
CID 130892509
N-(2,4-dimethylcyclohexyl)-2-piperidin-3-ylacetamide
CID 63998775
2-(cyclopropylmethylamino)-N-(2-methylcyclopentyl)acetamide
CID 63281463
N-(2-methylcyclobutyl)-2-methylsulfonylacetamide
CID 130613646

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide (CID 124925146) is 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide is C[C@@H]1C[C@H](C[C@@H]2CC[C@@H](NC(=O)CCl)[C@H](C)C2)CC[C@@H]1NC(=O)CCl.
What is the InChIKey of 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide?
The InChIKey is VXWXNPYLHIYPKY-KWRZAIAESA-N. The full InChI is InChI=1S/C19H32Cl2N2O2/c1-12-7-14(3-5-16(12)22-18(24)10-20)9-15-4-6-17(13(2)8-15)23-19(25)11-21/h12-17H,3-11H2,1-2H3,(H,22,24)(H,23,25)/t12-,13-,14-,15-,16-,17+/m1/s1.
What are the key properties of 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide?
2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide has a molecular weight of 391.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,2R,4S)-4-[[(1S,3R,4R)-4-[(2-chloroacetyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 124925146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).