trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide

C24H30N2O3 — CID 6968783

IUPACtrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCCOc1cc(C=NNC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OC
InChIInChI=1S/C24H30N2O3/c1-6-29-22-13-16(7-12-21(22)28-5)15-25-26-23(27)20-14-19(20)17-8-10-18(11-9-17)24(2,3)4/h7-13,15,19-20H,6,14H2,1-5H3,(H,26,27)/t19-,20+/m1/s1
InChIKeyUROKZENYCBJYBM-UXHICEINSA-N
MW394.52 g/mol
LogP4.65
Rot. Bonds7

About trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 6968783) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID6968783
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCCOc1cc(C=NNC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OC
InChIInChI=1S/C24H30N2O3/c1-6-29-22-13-16(7-12-21(22)28-5)15-25-26-23(27)20-14-19(20)17-8-10-18(11-9-17)24(2,3)4/h7-13,15,19-20H,6,14H2,1-5H3,(H,26,27)/t19-,20+/m1/s1
InChIKeyUROKZENYCBJYBM-UXHICEINSA-N
XLogP4.65
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 35796949
2-(4-tert-butylphenyl)-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6307555
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51667047
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 137195621
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide
CID 39815068
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide
CID 7332037
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
trans-(1R,2R)-N-[(3-bromophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 129440790
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135472421

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (CID 6968783) is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is CCOc1cc(C=NNC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OC.
What is the InChIKey of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is UROKZENYCBJYBM-UXHICEINSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-6-29-22-13-16(7-12-21(22)28-5)15-25-26-23(27)20-14-19(20)17-8-10-18(11-9-17)24(2,3)4/h7-13,15,19-20H,6,14H2,1-5H3,(H,26,27)/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 6968783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).