trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide

C22H23N3O — CID 96568567

IUPACtrans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCn1ccnc1C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23N3O/c1-25-13-12-23-21(25)15-20(17-10-6-3-7-11-17)24-22(26)19-14-18(19)16-8-4-2-5-9-16/h2-13,18-20H,14-15H2,1H3,(H,24,26)/t18-,19+,20+/m1/s1
InChIKeyLZNRSCADABDLMZ-AABGKKOBSA-N
MW345.45 g/mol
LogP3.62
Rot. Bonds6

About trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 96568567) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID96568567
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Nametrans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCn1ccnc1C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23N3O/c1-25-13-12-23-21(25)15-20(17-10-6-3-7-11-17)24-22(26)19-14-18(19)16-8-4-2-5-9-16/h2-13,18-20H,14-15H2,1H3,(H,24,26)/t18-,19+,20+/m1/s1
InChIKeyLZNRSCADABDLMZ-AABGKKOBSA-N
XLogP3.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98201288
N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]cyclobutanecarboxamide
CID 97218361
2-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]pyridine-3-carboxamide
CID 71987373
4-(dimethylamino)-N-[(1R)-2-(1-methylimidazol-2-yl)-1-phenylethyl]benzamide
CID 95783170
2-(3-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]cyclopropane-1-carboxamide
CID 49158229
3-iodo-N-[(1R)-2-(1-methylimidazol-2-yl)-1-phenylethyl]benzamide
CID 95782251
trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96515120
3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
CID 81008633
N-[2-methoxy-1-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 123567569
4-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]benzenesulfonamide
CID 102352481
2-(4-fluorophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 47016416
trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide
CID 98784985

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide (CID 96568567) is trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide is Cn1ccnc1C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LZNRSCADABDLMZ-AABGKKOBSA-N. The full InChI is InChI=1S/C22H23N3O/c1-25-13-12-23-21(25)15-20(17-10-6-3-7-11-17)24-22(26)19-14-18(19)16-8-4-2-5-9-16/h2-13,18-20H,14-15H2,1H3,(H,24,26)/t18-,19+,20+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 96568567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).