4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde

C16H21N3O — CID 171500040

IUPAC4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde
SMILES[H]/N=C/C(=C\N)c1cccc(CC2CCN(C=O)CC2)c1
InChIInChI=1S/C16H21N3O/c17-10-16(11-18)15-3-1-2-14(9-15)8-13-4-6-19(12-20)7-5-13/h1-3,9-13,17H,4-8,18H2/b16-11+,17-10+
InChIKeyCGUXMCZJLBTUTL-XAXODXSJSA-N
MW271.36 g/mol
LogP2.05
Rot. Bonds5

About 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde

4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde (PubChem CID 171500040) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde
PubChem CID171500040
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde
SMILES[H]/N=C/C(=C\N)c1cccc(CC2CCN(C=O)CC2)c1
InChIInChI=1S/C16H21N3O/c17-10-16(11-18)15-3-1-2-14(9-15)8-13-4-6-19(12-20)7-5-13/h1-3,9-13,17H,4-8,18H2/b16-11+,17-10+
InChIKeyCGUXMCZJLBTUTL-XAXODXSJSA-N
XLogP2.05
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(pyridin-4-ylmethyl)piperidine-1-carbaldehyde
CID 175396655
1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 144921377
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one
CID 145005747
1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
2-(4-benzylpiperidin-1-yl)benzaldehyde
CID 43167857
(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal
CID 144921313
4-[2-(4-benzylpiperidin-1-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168855
cyclopentylmethylbenzene;formamide
CID 174870384
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(Z)-2,4-diphenylbut-2-en-1-imine
CID 144876754
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde (CID 171500040) is 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde is [H]/N=C/C(=C\N)c1cccc(CC2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde?
The InChIKey is CGUXMCZJLBTUTL-XAXODXSJSA-N. The full InChI is InChI=1S/C16H21N3O/c17-10-16(11-18)15-3-1-2-14(9-15)8-13-4-6-19(12-20)7-5-13/h1-3,9-13,17H,4-8,18H2/b16-11+,17-10+.
What are the key properties of 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde?
4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde has a molecular weight of 271.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 171500040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).