N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide

C24H27N5O — CID 148952545

IUPACN-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide
SMILESC=NCc1cnc(C(=O)Nc2ccc(C3(C#N)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C24H27N5O/c1-23(2)8-6-16(7-9-23)19-12-17(24(15-25)10-11-24)4-5-20(19)29-22(30)21-27-14-18(28-21)13-26-3/h4-6,12,14H,3,7-11,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyPQFPJWUCSVHLNS-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.01
Rot. Bonds6

About N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide

N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide (PubChem CID 148952545) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide
PubChem CID148952545
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide
SMILESC=NCc1cnc(C(=O)Nc2ccc(C3(C#N)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C24H27N5O/c1-23(2)8-6-16(7-9-23)19-12-17(24(15-25)10-11-24)4-5-20(19)29-22(30)21-27-14-18(28-21)13-26-3/h4-6,12,14H,3,7-11,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyPQFPJWUCSVHLNS-UHFFFAOYSA-N
XLogP5.01
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide (CID 148952545) is N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide is C=NCc1cnc(C(=O)Nc2ccc(C3(C#N)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide?
The InChIKey is PQFPJWUCSVHLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-23(2)8-6-16(7-9-23)19-12-17(24(15-25)10-11-24)4-5-20(19)29-22(30)21-27-14-18(28-21)13-26-3/h4-6,12,14H,3,7-11,13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide?
N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 148952545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).