N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

C20H21N5O2 — CID 24874762

IUPACN-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H21N5O2/c21-11-15-12-23-19(24-15)20(27)25-17-8-6-13(7-9-18(22)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10,12H,1-3,5,7,9H2,(H2,22,26)(H,23,24)(H,25,27)
InChIKeyVMGGYSQUCLDMQG-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.91
Rot. Bonds6

About N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 24874762) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID24874762
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H21N5O2/c21-11-15-12-23-19(24-15)20(27)25-17-8-6-13(7-9-18(22)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10,12H,1-3,5,7,9H2,(H2,22,26)(H,23,24)(H,25,27)
InChIKeyVMGGYSQUCLDMQG-UHFFFAOYSA-N
XLogP2.91
TPSA124.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (CID 24874762) is N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is VMGGYSQUCLDMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-11-15-12-23-19(24-15)20(27)25-17-8-6-13(7-9-18(22)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10,12H,1-3,5,7,9H2,(H2,22,26)(H,23,24)(H,25,27).
What are the key properties of N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).