cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

C18H23N3O2 — CID 71183610

IUPACcis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-n2cnc([C@@]3(C(=O)O)C[C@@H]3CCCN)c2)cc1C
InChIInChI=1S/C18H23N3O2/c1-12-5-6-15(8-13(12)2)21-10-16(20-11-21)18(17(22)23)9-14(18)4-3-7-19/h5-6,8,10-11,14H,3-4,7,9,19H2,1-2H3,(H,22,23)/t14-,18+/m0/s1
InChIKeyVUHPREZTPVWPNZ-KBXCAEBGSA-N
MW313.40 g/mol
LogP2.57
Rot. Bonds6

About cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 71183610) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID71183610
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Namecis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-n2cnc([C@@]3(C(=O)O)C[C@@H]3CCCN)c2)cc1C
InChIInChI=1S/C18H23N3O2/c1-12-5-6-15(8-13(12)2)21-10-16(20-11-21)18(17(22)23)9-14(18)4-3-7-19/h5-6,8,10-11,14H,3-4,7,9,19H2,1-2H3,(H,22,23)/t14-,18+/m0/s1
InChIKeyVUHPREZTPVWPNZ-KBXCAEBGSA-N
XLogP2.57
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (CID 71183610) is cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is Cc1ccc(-n2cnc([C@@]3(C(=O)O)C[C@@H]3CCCN)c2)cc1C.
What is the InChIKey of cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is VUHPREZTPVWPNZ-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-5-6-15(8-13(12)2)21-10-16(20-11-21)18(17(22)23)9-14(18)4-3-7-19/h5-6,8,10-11,14H,3-4,7,9,19H2,1-2H3,(H,22,23)/t14-,18+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(3,4-dimethylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71183610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).