[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium

C19H30N3O2+ — CID 11946760

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)[NH2+][C@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H29N3O2/c1-12-6-5-7-18(13(12)2)20-14(3)19(24)22-17-10-8-16(9-11-17)21-15(4)23/h8-14,18,20H,5-7H2,1-4H3,(H,21,23)(H,22,24)/p+1/t12-,13-,14+,18+/m1/s1
InChIKeyASOLXHRKYUOPGC-ZXTQRBJTSA-O
MW332.47 g/mol
LogP2.36
Rot. Bonds5

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium (PubChem CID 11946760) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
PubChem CID11946760
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)[NH2+][C@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H29N3O2/c1-12-6-5-7-18(13(12)2)20-14(3)19(24)22-17-10-8-16(9-11-17)21-15(4)23/h8-14,18,20H,5-7H2,1-4H3,(H,21,23)(H,22,24)/p+1/t12-,13-,14+,18+/m1/s1
InChIKeyASOLXHRKYUOPGC-ZXTQRBJTSA-O
XLogP2.36
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium with MolForge

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Related Compounds

[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium
CID 11939562
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium
CID 11939482
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946761
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946763
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium
CID 11923109
[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium
CID 11939442
[(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium
CID 11906208
N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide
CID 6599147
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927770
N-[4-[(1S,2S)-2-methylcyclohexyl]phenyl]acetamide
CID 826163
4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide
CID 11939553
(2R)-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-N-(4-ethylphenyl)propanamide
CID 11939445

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium (CID 11946760) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium is CC(=O)Nc1ccc(NC(=O)[C@H](C)[NH2+][C@H]2CCC[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The InChIKey is ASOLXHRKYUOPGC-ZXTQRBJTSA-O. The full InChI is InChI=1S/C19H29N3O2/c1-12-6-5-7-18(13(12)2)20-14(3)19(24)22-17-10-8-16(9-11-17)21-15(4)23/h8-14,18,20H,5-7H2,1-4H3,(H,21,23)(H,22,24)/p+1/t12-,13-,14+,18+/m1/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium has a molecular weight of 332.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium is sourced from PubChem (CID 11946760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).