3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile

C23H21N3O — CID 35254536

IUPAC3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1
InChIInChI=1S/C23H21N3O/c24-16-18-5-3-6-19(15-18)17-25-11-13-26(14-12-25)23(27)22-10-4-8-20-7-1-2-9-21(20)22/h1-10,15H,11-14,17H2
InChIKeyRNOCRCQDMQDZKI-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.67
Rot. Bonds3

About 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile

3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 35254536) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID35254536
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1
InChIInChI=1S/C23H21N3O/c24-16-18-5-3-6-19(15-18)17-25-11-13-26(14-12-25)23(27)22-10-4-8-20-7-1-2-9-21(20)22/h1-10,15H,11-14,17H2
InChIKeyRNOCRCQDMQDZKI-UHFFFAOYSA-N
XLogP3.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 37450241
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122414
3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46570156
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31692602
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
CID 109123091
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
[4-(2-methylpropyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 70229346

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 35254536) is 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1.
What is the InChIKey of 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is RNOCRCQDMQDZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c24-16-18-5-3-6-19(15-18)17-25-11-13-26(14-12-25)23(27)22-10-4-8-20-7-1-2-9-21(20)22/h1-10,15H,11-14,17H2.
What are the key properties of 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile?
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 355.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 35254536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).