4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one

C16H30F2N4O — CID 162597151

IUPAC4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one
SMILESCC(CCC(=O)N1CCC[C@H](N(C)C)C1)N(/C=C\N)CC(F)F
InChIInChI=1S/C16H30F2N4O/c1-13(21(10-8-19)12-15(17)18)6-7-16(23)22-9-4-5-14(11-22)20(2)3/h8,10,13-15H,4-7,9,11-12,19H2,1-3H3/b10-8-/t13?,14-/m0/s1
InChIKeyKRWHMGYEJJBADM-XLTDGXPASA-N
MW332.44 g/mol
LogP1.70
Rot. Bonds8

About 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one

4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one (PubChem CID 162597151) has the molecular formula C16H30F2N4O and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one
PubChem CID162597151
Molecular FormulaC16H30F2N4O
Molecular Weight332.44 g/mol
Exact Mass332.24
IUPAC Name4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one
SMILESCC(CCC(=O)N1CCC[C@H](N(C)C)C1)N(/C=C\N)CC(F)F
InChIInChI=1S/C16H30F2N4O/c1-13(21(10-8-19)12-15(17)18)6-7-16(23)22-9-4-5-14(11-22)20(2)3/h8,10,13-15H,4-7,9,11-12,19H2,1-3H3/b10-8-/t13?,14-/m0/s1
InChIKeyKRWHMGYEJJBADM-XLTDGXPASA-N
XLogP1.70
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one with MolForge

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Related Compounds

1-[3-(dimethylamino)piperidin-1-yl]-2-hydroxyethanone
CID 131155211
ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadecan-1-one
CID 21298064
3-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 63164681
1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone
CID 79280252
(1-aminocyclobutyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 81168310
1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 54085113
3-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-methoxypropan-1-one
CID 106113073
N-[(3S)-1-(2-aminoacetyl)piperidin-3-yl]-N-propan-2-ylacetamide
CID 66567560
3-(3-aminocyclohexyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 80701437
cyclopropyl-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63090748
[1-(aminomethyl)cyclopentyl]-[3-(dimethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119874483

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one?
The IUPAC name of 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one (CID 162597151) is 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one is CC(CCC(=O)N1CCC[C@H](N(C)C)C1)N(/C=C\N)CC(F)F.
What is the InChIKey of 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one?
The InChIKey is KRWHMGYEJJBADM-XLTDGXPASA-N. The full InChI is InChI=1S/C16H30F2N4O/c1-13(21(10-8-19)12-15(17)18)6-7-16(23)22-9-4-5-14(11-22)20(2)3/h8,10,13-15H,4-7,9,11-12,19H2,1-3H3/b10-8-/t13?,14-/m0/s1.
What are the key properties of 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one?
4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one has a molecular weight of 332.44 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 162597151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).