1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide

C18H25N3O2 — CID 69457437

IUPAC1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCN(C)C=CC(=O)c1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C18H25N3O2/c1-20(2)10-8-17(22)15-6-3-5-14(11-15)12-21-9-4-7-16(13-21)18(19)23/h3,5-6,8,10-11,16H,4,7,9,12-13H2,1-2H3,(H2,19,23)
InChIKeyQJFNUDRPPXKSKK-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.64
Rot. Bonds6

About 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 69457437) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID69457437
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCN(C)C=CC(=O)c1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C18H25N3O2/c1-20(2)10-8-17(22)15-6-3-5-14(11-15)12-21-9-4-7-16(13-21)18(19)23/h3,5-6,8,10-11,16H,4,7,9,12-13H2,1-2H3,(H2,19,23)
InChIKeyQJFNUDRPPXKSKK-UHFFFAOYSA-N
XLogP1.64
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
(3S)-1-[[3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]methyl]piperidine-3-carboxamide
CID 95130786
1-[(3,4-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770442
(3R)-1-[[4-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide
CID 26458213
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
(3S)-1-[(3-carbamoylphenyl)methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 94798301
1-[[3-[[(4-ethylphenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125867
methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 120837370
1-[[3-[[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 120636131
1-[[3-[[[2-(cyclopentanecarbonylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900740
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide (CID 69457437) is 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide is CN(C)C=CC(=O)c1cccc(CN2CCCC(C(N)=O)C2)c1.
What is the InChIKey of 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is QJFNUDRPPXKSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-20(2)10-8-17(22)15-6-3-5-14(11-15)12-21-9-4-7-16(13-21)18(19)23/h3,5-6,8,10-11,16H,4,7,9,12-13H2,1-2H3,(H2,19,23).
What are the key properties of 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(dimethylamino)prop-2-enoyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 69457437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).