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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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).