4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol

C30H38N4O2 — CID 144872612

IUPAC4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol
SMILESC=N/C(C)=C(\NCC1CCCCC1)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)ccc1C.CO
InChIInChI=1S/C29H34N4O.CH4O/c1-20-9-12-25(29(34)33-18-26(19-33)24-13-10-22(16-30)11-14-24)15-27(20)28(21(2)31-3)32-17-23-7-5-4-6-8-23;1-2/h9-15,23,26,32H,3-8,17-19H2,1-2H3;2H,1H3/b28-21-;
InChIKeyHAPUMIIGLHPQSO-AYYDQZPKSA-N
MW486.66 g/mol
LogP5.27
Rot. Bonds7

About 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol

4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol (PubChem CID 144872612) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol.

Molecular Properties

Compound Name4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol
PubChem CID144872612
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol
SMILESC=N/C(C)=C(\NCC1CCCCC1)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)ccc1C.CO
InChIInChI=1S/C29H34N4O.CH4O/c1-20-9-12-25(29(34)33-18-26(19-33)24-13-10-22(16-30)11-14-24)15-27(20)28(21(2)31-3)32-17-23-7-5-4-6-8-23;1-2/h9-15,23,26,32H,3-8,17-19H2,1-2H3;2H,1H3/b28-21-;
InChIKeyHAPUMIIGLHPQSO-AYYDQZPKSA-N
XLogP5.27
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile
CID 155199373
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717786
4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033126
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol?
The IUPAC name of 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol (CID 144872612) is 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol.
What is the SMILES notation for 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol?
The canonical SMILES for 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol is C=N/C(C)=C(\NCC1CCCCC1)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)ccc1C.CO.
What is the InChIKey of 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol?
The InChIKey is HAPUMIIGLHPQSO-AYYDQZPKSA-N. The full InChI is InChI=1S/C29H34N4O.CH4O/c1-20-9-12-25(29(34)33-18-26(19-33)24-13-10-22(16-30)11-14-24)15-27(20)28(21(2)31-3)32-17-23-7-5-4-6-8-23;1-2/h9-15,23,26,32H,3-8,17-19H2,1-2H3;2H,1H3/b28-21-;.
What are the key properties of 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol?
4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol has a molecular weight of 486.66 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol is sourced from PubChem (CID 144872612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).