trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

C21H25N3O2 — CID 1223205

IUPACtrans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)c(O)c1
InChIInChI=1S/C21H25N3O2/c1-3-24(4-2)17-11-10-16(20(25)12-17)14-22-23-21(26)19-13-18(19)15-8-6-5-7-9-15/h5-12,14,18-19,25H,3-4,13H2,1-2H3,(H,23,26)/t18-,19+/m1/s1
InChIKeyAIKMOTBHRVZUBI-MOPGFXCFSA-N
MW351.45 g/mol
LogP3.49
Rot. Bonds7

About trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 1223205) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID1223205
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nametrans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)c(O)c1
InChIInChI=1S/C21H25N3O2/c1-3-24(4-2)17-11-10-16(20(25)12-17)14-22-23-21(26)19-13-18(19)15-8-6-5-7-9-15/h5-12,14,18-19,25H,3-4,13H2,1-2H3,(H,23,26)/t18-,19+/m1/s1
InChIKeyAIKMOTBHRVZUBI-MOPGFXCFSA-N
XLogP3.49
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide
CID 136861414
N-[[4-(diethylamino)phenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3759545
trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135688132
trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 137264733
2-anilino-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135620274
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 2862510
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenoxyacetamide
CID 135472449
cis-(1S,2R)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129439856
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3725484
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
(4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
CID 136886787
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3095682

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 1223205) is trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is CCN(CC)c1ccc(C=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)c(O)c1.
What is the InChIKey of trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is AIKMOTBHRVZUBI-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-3-24(4-2)17-11-10-16(20(25)12-17)14-22-23-21(26)19-13-18(19)15-8-6-5-7-9-15/h5-12,14,18-19,25H,3-4,13H2,1-2H3,(H,23,26)/t18-,19+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 1223205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).