4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile

C23H23ClN4O — CID 138717802

IUPAC4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILES[H]/N=C/C(Cl)=C(\N)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C
InChIInChI=1S/C23H23ClN4O/c1-15-2-5-19(12-20(15)22(27)21(24)14-26)23(29)28-10-8-18(9-11-28)17-6-3-16(13-25)4-7-17/h2-7,12,14,18,26H,8-11,27H2,1H3/b22-21+,26-14+
InChIKeyLBBMAVZLNATQDH-FBOOXESFSA-N
MW406.92 g/mol
LogP4.40
Rot. Bonds4

About 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 138717802) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID138717802
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILES[H]/N=C/C(Cl)=C(\N)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C
InChIInChI=1S/C23H23ClN4O/c1-15-2-5-19(12-20(15)22(27)21(24)14-26)23(29)28-10-8-18(9-11-28)17-6-3-16(13-25)4-7-17/h2-7,12,14,18,26H,8-11,27H2,1H3/b22-21+,26-14+
InChIKeyLBBMAVZLNATQDH-FBOOXESFSA-N
XLogP4.40
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
3-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]propanamide
CID 68952546
4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717786
1-[2-amino-1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-oxoethyl]piperidine-4-carboxamide
CID 69189295
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride
CID 138717606

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile (CID 138717802) is 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile is [H]/N=C/C(Cl)=C(\N)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C.
What is the InChIKey of 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is LBBMAVZLNATQDH-FBOOXESFSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-15-2-5-19(12-20(15)22(27)21(24)14-26)23(29)28-10-8-18(9-11-28)17-6-3-16(13-25)4-7-17/h2-7,12,14,18,26H,8-11,27H2,1H3/b22-21+,26-14+.
What are the key properties of 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 406.92 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 138717802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).