N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid

C19H28N4O4 — CID 154907037

IUPACN-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid
SMILESCN(C)CC1(CO)CCCN(C(=O)NCc2ccc(C#N)cc2)C1.O=CO
InChIInChI=1S/C18H26N4O2.CH2O2/c1-21(2)12-18(14-23)8-3-9-22(13-18)17(24)20-11-16-6-4-15(10-19)5-7-16;2-1-3/h4-7,23H,3,8-9,11-14H2,1-2H3,(H,20,24);1H,(H,2,3)
InChIKeyPYRGSYUHMXIVBD-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.10
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid

N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid (PubChem CID 154907037) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid
PubChem CID154907037
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC NameN-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid
SMILESCN(C)CC1(CO)CCCN(C(=O)NCc2ccc(C#N)cc2)C1.O=CO
InChIInChI=1S/C18H26N4O2.CH2O2/c1-21(2)12-18(14-23)8-3-9-22(13-18)17(24)20-11-16-6-4-15(10-19)5-7-16;2-1-3/h4-7,23H,3,8-9,11-14H2,1-2H3,(H,20,24);1H,(H,2,3)
InChIKeyPYRGSYUHMXIVBD-UHFFFAOYSA-N
XLogP1.10
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125435428
(3R)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
CID 97151417
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119
(3S)-3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97133998
3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 99930194
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 122567884
(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
CID 97132051
(3R)-3-[(dimethylamino)methyl]-N-[3-(ethylcarbamoyl)-2-methylphenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125167670
(3R)-3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97453605
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 131916912

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid (CID 154907037) is N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid is CN(C)CC1(CO)CCCN(C(=O)NCc2ccc(C#N)cc2)C1.O=CO.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid?
The InChIKey is PYRGSYUHMXIVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.CH2O2/c1-21(2)12-18(14-23)8-3-9-22(13-18)17(24)20-11-16-6-4-15(10-19)5-7-16;2-1-3/h4-7,23H,3,8-9,11-14H2,1-2H3,(H,20,24);1H,(H,2,3).
What are the key properties of N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid?
N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid has a molecular weight of 376.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid is sourced from PubChem (CID 154907037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).