2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide

C19H37N5O2 — CID 163303007

IUPAC2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide
SMILESCC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)C1CCCC1.CNC=O
InChIInChI=1S/C17H32N4O.C2H5NO/c1-12(2)16(17(22)20-10-6-7-13(20)3)21(19)11-15(18)14-8-4-5-9-14;1-3-2-4/h11-14,16H,4-10,18-19H2,1-3H3;2H,1H3,(H,3,4)/b15-11-;
InChIKeyHAPBIJLCFRMFNB-PNCOJPCNSA-N
MW367.54 g/mol
LogP1.55
Rot. Bonds6

About 2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide

2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide (PubChem CID 163303007) has the molecular formula C19H37N5O2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide
PubChem CID163303007
Molecular FormulaC19H37N5O2
Molecular Weight367.54 g/mol
Exact Mass367.29
IUPAC Name2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide
SMILESCC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)C1CCCC1.CNC=O
InChIInChI=1S/C17H32N4O.C2H5NO/c1-12(2)16(17(22)20-10-6-7-13(20)3)21(19)11-15(18)14-8-4-5-9-14;1-3-2-4/h11-14,16H,4-10,18-19H2,1-3H3;2H,1H3,(H,3,4)/b15-11-;
InChIKeyHAPBIJLCFRMFNB-PNCOJPCNSA-N
XLogP1.55
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.55
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-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide (CID 163303007) is 2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide is CC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)C1CCCC1.CNC=O.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide?
The InChIKey is HAPBIJLCFRMFNB-PNCOJPCNSA-N. The full InChI is InChI=1S/C17H32N4O.C2H5NO/c1-12(2)16(17(22)20-10-6-7-13(20)3)21(19)11-15(18)14-8-4-5-9-14;1-3-2-4/h11-14,16H,4-10,18-19H2,1-3H3;2H,1H3,(H,3,4)/b15-11-;.
What are the key properties of 2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide?
2-[amino-[(Z)-2-amino-2-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide has a molecular weight of 367.54 g/mol, XLogP of 1.55, 6 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-cyclopentylethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-methylformamide is sourced from PubChem (CID 163303007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).