3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

C40H45ClN6O3 — CID 162219922

IUPAC3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N.Cc1ccc(C(=O)O)cc1N.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C20H21N3O.C12H14N2.C8H9NO2.ClH/c1-14-2-5-18(12-19(14)22)20(24)23-10-8-17(9-11-23)16-6-3-15(13-21)4-7-16;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-5-2-3-6(8(10)11)4-7(5)9;/h2-7,12,17H,8-11,22H2,1H3;1-4,12,14H,5-8H2;2-4H,9H2,1H3,(H,10,11);1H
InChIKeyJRILZLGBBHPRRH-UHFFFAOYSA-N
MW693.29 g/mol
LogP7.19
Rot. Bonds4

About 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 162219922) has the molecular formula C40H45ClN6O3 and a molecular weight of 693.29 g/mol. Its IUPAC name is 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
PubChem CID162219922
Molecular FormulaC40H45ClN6O3
Molecular Weight693.29 g/mol
Exact Mass692.32
IUPAC Name3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N.Cc1ccc(C(=O)O)cc1N.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C20H21N3O.C12H14N2.C8H9NO2.ClH/c1-14-2-5-18(12-19(14)22)20(24)23-10-8-17(9-11-23)16-6-3-15(13-21)4-7-16;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-5-2-3-6(8(10)11)4-7(5)9;/h2-7,12,17H,8-11,22H2,1H3;1-4,12,14H,5-8H2;2-4H,9H2,1H3,(H,10,11);1H
InChIKeyJRILZLGBBHPRRH-UHFFFAOYSA-N
XLogP7.19
TPSA169.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.29
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile
CID 89265349
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
(3-amino-4-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091781
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158946453
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The IUPAC name of 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 162219922) is 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The canonical SMILES for 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N.Cc1ccc(C(=O)O)cc1N.Cl.N#Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The InChIKey is JRILZLGBBHPRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C12H14N2.C8H9NO2.ClH/c1-14-2-5-18(12-19(14)22)20(24)23-10-8-17(9-11-23)16-6-3-15(13-21)4-7-16;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-5-2-3-6(8(10)11)4-7(5)9;/h2-7,12,17H,8-11,22H2,1H3;1-4,12,14H,5-8H2;2-4H,9H2,1H3,(H,10,11);1H.
What are the key properties of 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 693.29 g/mol, XLogP of 7.19, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 162219922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).