cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

C18H18N2O3 — CID 136668784

IUPACcis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N/NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H18N2O3/c1-11(13-7-8-16(21)17(22)9-13)19-20-18(23)15-10-14(15)12-5-3-2-4-6-12/h2-9,14-15,21-22H,10H2,1H3,(H,20,23)/b19-11-/t14-,15-/m0/s1
InChIKeyUGMWCWVDEWGSFI-CNJXFHOHSA-N
MW310.35 g/mol
LogP2.74
Rot. Bonds4

About cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 136668784) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID136668784
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namecis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N/NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H18N2O3/c1-11(13-7-8-16(21)17(22)9-13)19-20-18(23)15-10-14(15)12-5-3-2-4-6-12/h2-9,14-15,21-22H,10H2,1H3,(H,20,23)/b19-11-/t14-,15-/m0/s1
InChIKeyUGMWCWVDEWGSFI-CNJXFHOHSA-N
XLogP2.74
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135593441
trans-(1S,2S)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7296073
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40555202
trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727
cis-(1R,2S)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522725
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7428350
trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353906
trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353905
2-phenyl-N-[1-(4-propan-2-ylphenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 4112006

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 136668784) is cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is C/C(=N/NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is UGMWCWVDEWGSFI-CNJXFHOHSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11(13-7-8-16(21)17(22)9-13)19-20-18(23)15-10-14(15)12-5-3-2-4-6-12/h2-9,14-15,21-22H,10H2,1H3,(H,20,23)/b19-11-/t14-,15-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 136668784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).