2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

C18H18N4O2 — CID 2812131

IUPAC2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C18H18N4O2/c1-24-16-6-2-4-14(12-16)18(23)22-10-8-21(9-11-22)17-15(13-19)5-3-7-20-17/h2-7,12H,8-11H2,1H3
InChIKeyLEEFFNDNBPMHFH-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.92
Rot. Bonds3

About 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 2812131) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID2812131
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C18H18N4O2/c1-24-16-6-2-4-14(12-16)18(23)22-10-8-21(9-11-22)17-15(13-19)5-3-7-20-17/h2-7,12H,8-11H2,1H3
InChIKeyLEEFFNDNBPMHFH-UHFFFAOYSA-N
XLogP1.92
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 28792674
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
5-[4-(3-methoxybenzoyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290837
2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55456082
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 154918951
4-[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]benzamide
CID 56545856
phenyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 51278531
2-[4-(3-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 122136129
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
2-[4-[4-[(2-chlorophenyl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456470

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 2812131) is 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is COc1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is LEEFFNDNBPMHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-24-16-6-2-4-14(12-16)18(23)22-10-8-21(9-11-22)17-15(13-19)5-3-7-20-17/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 2812131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).