2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate

C17H32N4O3 — CID 163302874

IUPAC2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate
SMILESCC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)C1CC1.COC=O
InChIInChI=1S/C15H28N4O.C2H4O2/c1-10(2)14(15(20)18-8-4-5-11(18)3)19(17)9-13(16)12-6-7-12;1-4-2-3/h9-12,14H,4-8,16-17H2,1-3H3;2H,1H3/b13-9-;
InChIKeyLMKFKQQZGSHIRJ-CHHCPSLASA-N
MW340.47 g/mol
LogP1.20
Rot. Bonds6

About 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate (PubChem CID 163302874) 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-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate
PubChem CID163302874
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate
SMILESCC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)C1CC1.COC=O
InChIInChI=1S/C15H28N4O.C2H4O2/c1-10(2)14(15(20)18-8-4-5-11(18)3)19(17)9-13(16)12-6-7-12;1-4-2-3/h9-12,14H,4-8,16-17H2,1-3H3;2H,1H3/b13-9-;
InChIKeyLMKFKQQZGSHIRJ-CHHCPSLASA-N
XLogP1.20
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate (CID 163302874) is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate is CC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)C1CC1.COC=O.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate?
The InChIKey is LMKFKQQZGSHIRJ-CHHCPSLASA-N. The full InChI is InChI=1S/C15H28N4O.C2H4O2/c1-10(2)14(15(20)18-8-4-5-11(18)3)19(17)9-13(16)12-6-7-12;1-4-2-3/h9-12,14H,4-8,16-17H2,1-3H3;2H,1H3/b13-9-;.
What are the key properties of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate?
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate has a molecular weight of 340.47 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;methyl formate is sourced from PubChem (CID 163302874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).