[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid

C19H28N4O2 — CID 139301249

IUPAC[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid
SMILESCN1CCC(CNCCC(Cc2ccc(C#N)cc2)NC(=O)O)CC1
InChIInChI=1S/C19H28N4O2/c1-23-10-7-17(8-11-23)14-21-9-6-18(22-19(24)25)12-15-2-4-16(13-20)5-3-15/h2-5,17-18,21-22H,6-12,14H2,1H3,(H,24,25)
InChIKeyYJTZUZGYTQIRCZ-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.06
Rot. Bonds8

About [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid

[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid (PubChem CID 139301249) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid
PubChem CID139301249
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid
SMILESCN1CCC(CNCCC(Cc2ccc(C#N)cc2)NC(=O)O)CC1
InChIInChI=1S/C19H28N4O2/c1-23-10-7-17(8-11-23)14-21-9-6-18(22-19(24)25)12-15-2-4-16(13-20)5-3-15/h2-5,17-18,21-22H,6-12,14H2,1H3,(H,24,25)
InChIKeyYJTZUZGYTQIRCZ-UHFFFAOYSA-N
XLogP2.06
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile
CID 146342316
[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid
CID 139301050
[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid
CID 139301037
4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
CID 60909247
tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
CID 129196903
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile
CID 63274146
4-[(1-acetylpiperidin-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122001047
[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 139301066
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid?
The IUPAC name of [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid (CID 139301249) is [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid is CN1CCC(CNCCC(Cc2ccc(C#N)cc2)NC(=O)O)CC1.
What is the InChIKey of [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid?
The InChIKey is YJTZUZGYTQIRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-23-10-7-17(8-11-23)14-21-9-6-18(22-19(24)25)12-15-2-4-16(13-20)5-3-15/h2-5,17-18,21-22H,6-12,14H2,1H3,(H,24,25).
What are the key properties of [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid?
[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid has a molecular weight of 344.46 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid is sourced from PubChem (CID 139301249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).