1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide

C18H27N3O3 — CID 174749494

IUPAC1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide
SMILESCCC(CO)NC(=O)C1CCN(Cc2cccc(N)c2C=O)CC1
InChIInChI=1S/C18H27N3O3/c1-2-15(11-22)20-18(24)13-6-8-21(9-7-13)10-14-4-3-5-17(19)16(14)12-23/h3-5,12-13,15,22H,2,6-11,19H2,1H3,(H,20,24)
InChIKeyNRDYWWCZYIRIBC-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.18
Rot. Bonds7

About 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide

1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide (PubChem CID 174749494) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide
PubChem CID174749494
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide
SMILESCCC(CO)NC(=O)C1CCN(Cc2cccc(N)c2C=O)CC1
InChIInChI=1S/C18H27N3O3/c1-2-15(11-22)20-18(24)13-6-8-21(9-7-13)10-14-4-3-5-17(19)16(14)12-23/h3-5,12-13,15,22H,2,6-11,19H2,1H3,(H,20,24)
InChIKeyNRDYWWCZYIRIBC-UHFFFAOYSA-N
XLogP1.18
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-2-formylphenyl)methyl]-N-methylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
CID 175288656
N-butan-2-yl-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 46949906
N-[(2R)-butan-2-yl]-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 795617
1-[(4-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53286131
1-ethylsulfonyl-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide
CID 43418051
1-(1-hydroxybutan-2-yl)-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
CID 110892388
1-[(4-chloro-2-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 100689176
1-(naphthalen-1-ylmethyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 60609439
1-[(2-ethoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7334962
1-[(3,4-dichlorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53284678
N-butan-2-yl-1-[[2-(2-fluorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 134799756
N-[(2S)-1-hydroxybutan-2-yl]cyclohexanecarboxamide
CID 854995

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide (CID 174749494) is 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide is CCC(CO)NC(=O)C1CCN(Cc2cccc(N)c2C=O)CC1.
What is the InChIKey of 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide?
The InChIKey is NRDYWWCZYIRIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-2-15(11-22)20-18(24)13-6-8-21(9-7-13)10-14-4-3-5-17(19)16(14)12-23/h3-5,12-13,15,22H,2,6-11,19H2,1H3,(H,20,24).
What are the key properties of 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide?
1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-formylphenyl)methyl]-N-(1-hydroxybutan-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 174749494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).