2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde

C18H23N3O — CID 88904537

IUPAC2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde
SMILESCC(C)(CN)CC1CC1(C=O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C18H23N3O/c1-17(2,11-19)8-14-9-18(14,12-22)16-10-21(13-20-16)15-6-4-3-5-7-15/h3-7,10,12-14H,8-9,11,19H2,1-2H3
InChIKeyCBNFABDSLAYHAO-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.70
Rot. Bonds6

About 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde

2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde (PubChem CID 88904537) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde
PubChem CID88904537
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde
SMILESCC(C)(CN)CC1CC1(C=O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C18H23N3O/c1-17(2,11-19)8-14-9-18(14,12-22)16-10-21(13-20-16)15-6-4-3-5-7-15/h3-7,10,12-14H,8-9,11,19H2,1-2H3
InChIKeyCBNFABDSLAYHAO-UHFFFAOYSA-N
XLogP2.70
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The IUPAC name of 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde (CID 88904537) is 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde is CC(C)(CN)CC1CC1(C=O)c1cn(-c2ccccc2)cn1.
What is the InChIKey of 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The InChIKey is CBNFABDSLAYHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-17(2,11-19)8-14-9-18(14,12-22)16-10-21(13-20-16)15-6-4-3-5-7-15/h3-7,10,12-14H,8-9,11,19H2,1-2H3.
What are the key properties of 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde?
2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde has a molecular weight of 297.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,2-dimethylpropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 88904537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).