2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

C16H27N5O — CID 163303098

IUPAC2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)c1ccc[nH]1
InChIInChI=1S/C16H27N5O/c1-11(2)15(16(22)20-9-5-6-12(20)3)21(18)10-13(17)14-7-4-8-19-14/h4,7-8,10-12,15,19H,5-6,9,17-18H2,1-3H3/b13-10-
InChIKeyOTORINXDPBJHJO-RAXLEYEMSA-N
MW305.43 g/mol
LogP1.48
Rot. Bonds5

About 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 163303098) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
PubChem CID163303098
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)c1ccc[nH]1
InChIInChI=1S/C16H27N5O/c1-11(2)15(16(22)20-9-5-6-12(20)3)21(18)10-13(17)14-7-4-8-19-14/h4,7-8,10-12,15,19H,5-6,9,17-18H2,1-3H3/b13-10-
InChIKeyOTORINXDPBJHJO-RAXLEYEMSA-N
XLogP1.48
TPSA91.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethenyl(methyl)amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 170955387
1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163303088
(Z)-2-amino-3-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]prop-2-enal
CID 170582543
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
CID 163300619
[2-(2-aminoethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 82507381
(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one
CID 170424045
[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] carbamate
CID 175179046
2-methyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47323235
N'-hydroxy-3-(2-methylpyrrolidin-1-yl)-3-oxo-2-phenylpropanimidamide
CID 76975453
2-amino-1-(2-methylpiperidin-1-yl)-2-phenylethanone
CID 24694891
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 119649627

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 163303098) is 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is CC(C)C(C(=O)N1CCCC1C)N(N)/C=C(\N)c1ccc[nH]1.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is OTORINXDPBJHJO-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H27N5O/c1-11(2)15(16(22)20-9-5-6-12(20)3)21(18)10-13(17)14-7-4-8-19-14/h4,7-8,10-12,15,19H,5-6,9,17-18H2,1-3H3/b13-10-.
What are the key properties of 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 305.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-2-(1H-pyrrol-2-yl)ethenyl]amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 163303098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).