1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde

C19H33N3O2 — CID 171105326

IUPAC1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESCC(C)(C)C(N/C=C(\N)C1CCCCC1)C(=O)N1CCCC1C=O
InChIInChI=1S/C19H33N3O2/c1-19(2,3)17(18(24)22-11-7-10-15(22)13-23)21-12-16(20)14-8-5-4-6-9-14/h12-15,17,21H,4-11,20H2,1-3H3/b16-12-
InChIKeyRKHFEVCYOFRWHS-VBKFSLOCSA-N
MW335.49 g/mol
LogP2.56
Rot. Bonds5

About 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde

1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 171105326) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
PubChem CID171105326
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESCC(C)(C)C(N/C=C(\N)C1CCCCC1)C(=O)N1CCCC1C=O
InChIInChI=1S/C19H33N3O2/c1-19(2,3)17(18(24)22-11-7-10-15(22)13-23)21-12-16(20)14-8-5-4-6-9-14/h12-15,17,21H,4-11,20H2,1-3H3/b16-12-
InChIKeyRKHFEVCYOFRWHS-VBKFSLOCSA-N
XLogP2.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde with MolForge

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Related Compounds

benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 171105157
1-(cyclohexanecarbonyl)pyrrolidine-2-carbaldehyde
CID 146358075
1-(1-cyclohexyl-3-methyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;5-methyl-2-oxo-3-(sulfanylamino)octanamide
CID 143102423
N-cyclopropyl-2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-methylacetamide
CID 143354202
thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 143352492
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 171104822
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
CID 143352818
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 3063137
1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171105371
CID 163387061
CID 163387061
(2R)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 90727915

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde (CID 171105326) is 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde is CC(C)(C)C(N/C=C(\N)C1CCCCC1)C(=O)N1CCCC1C=O.
What is the InChIKey of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is RKHFEVCYOFRWHS-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-19(2,3)17(18(24)22-11-7-10-15(22)13-23)21-12-16(20)14-8-5-4-6-9-14/h12-15,17,21H,4-11,20H2,1-3H3/b16-12-.
What are the key properties of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde?
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 335.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 171105326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).