1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

C19H30N3O2+ — CID 9442937

IUPAC1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C19H29N3O2/c1-12(2)16-7-5-6-13(3)17(16)21-19(24)14(4)22-10-8-15(9-11-22)18(20)23/h5-7,12,14-15H,8-11H2,1-4H3,(H2,20,23)(H,21,24)/p+1/t14-/m1/s1
InChIKeyIZNRPIXGWARHGA-CQSZACIVSA-O
MW332.47 g/mol
LogP1.23
Rot. Bonds5

About 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 9442937) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID9442937
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C19H29N3O2/c1-12(2)16-7-5-6-13(3)17(16)21-19(24)14(4)22-10-8-15(9-11-22)18(20)23/h5-7,12,14-15H,8-11H2,1-4H3,(H2,20,23)(H,21,24)/p+1/t14-/m1/s1
InChIKeyIZNRPIXGWARHGA-CQSZACIVSA-O
XLogP1.23
TPSA76.63 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 ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 9276131
1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9034713
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
(2S)-N-(2,6-dimethylphenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275992
1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443708
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 3859248
4-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672180
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 9126968
4-N-tert-butyl-1-N-(2-methyl-6-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149581
1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443644
(2S)-2-amino-N-(2-methyl-6-propan-2-ylphenyl)-2-phenylacetamide
CID 22691784

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (CID 9442937) is 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is IZNRPIXGWARHGA-CQSZACIVSA-O. The full InChI is InChI=1S/C19H29N3O2/c1-12(2)16-7-5-6-13(3)17(16)21-19(24)14(4)22-10-8-15(9-11-22)18(20)23/h5-7,12,14-15H,8-11H2,1-4H3,(H2,20,23)(H,21,24)/p+1/t14-/m1/s1.
What are the key properties of 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9442937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).