2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid

C17H32N4O3 — CID 163300619

IUPAC2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
SMILESCC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C.O=CO
InChIInChI=1S/C16H30N4O.CH2O2/c1-11-6-5-9-19(11)15(21)14(16(2,3)4)20(18)10-13(17)12-7-8-12;2-1-3/h10-12,14H,5-9,17-18H2,1-4H3;1H,(H,2,3)/b13-10-;
InChIKeyHOJLAXITGVAOER-ALUHPYBCSA-N
MW340.47 g/mol
LogP1.50
Rot. Bonds4

About 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid (PubChem CID 163300619) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
PubChem CID163300619
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
SMILESCC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C.O=CO
InChIInChI=1S/C16H30N4O.CH2O2/c1-11-6-5-9-19(11)15(21)14(16(2,3)4)20(18)10-13(17)12-7-8-12;2-1-3/h10-12,14H,5-9,17-18H2,1-4H3;1H,(H,2,3)/b13-10-;
InChIKeyHOJLAXITGVAOER-ALUHPYBCSA-N
XLogP1.50
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine
CID 163386904
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;2-cyclopropyl-1-methylpyrrolidine;formamide
CID 163302941
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] carbamate
CID 175179046
2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 163303098
2-[ethenyl(methyl)amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 170955387
2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-cyclobutylacetyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 163300575

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid (CID 163300619) is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid is CC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C.O=CO.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
The InChIKey is HOJLAXITGVAOER-ALUHPYBCSA-N. The full InChI is InChI=1S/C16H30N4O.CH2O2/c1-11-6-5-9-19(11)15(21)14(16(2,3)4)20(18)10-13(17)12-7-8-12;2-1-3/h10-12,14H,5-9,17-18H2,1-4H3;1H,(H,2,3)/b13-10-;.
What are the key properties of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid?
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid has a molecular weight of 340.47 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid is sourced from PubChem (CID 163300619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).