4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid

C13H15N3O2 — CID 18662881

IUPAC4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
SMILESN#Cc1cccc(CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H15N3O2/c14-9-11-2-1-3-12(8-11)10-15-4-6-16(7-5-15)13(17)18/h1-3,8H,4-7,10H2,(H,17,18)
InChIKeyHAVOAURHFOSPEF-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.35
Rot. Bonds2

About 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid

4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 18662881) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
PubChem CID18662881
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
SMILESN#Cc1cccc(CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H15N3O2/c14-9-11-2-1-3-12(8-11)10-15-4-6-16(7-5-15)13(17)18/h1-3,8H,4-7,10H2,(H,17,18)
InChIKeyHAVOAURHFOSPEF-UHFFFAOYSA-N
XLogP1.35
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31692602
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97144260
3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 37450241
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137339173
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid (CID 18662881) is 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid is N#Cc1cccc(CN2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is HAVOAURHFOSPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-9-11-2-1-3-12(8-11)10-15-4-6-16(7-5-15)13(17)18/h1-3,8H,4-7,10H2,(H,17,18).
What are the key properties of 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid?
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 18662881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).