trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide

C23H25N3O3 — CID 7297838

IUPACtrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)18-12-10-16(11-13-18)19-15-20(19)22(27)25-24-14-6-8-17-7-4-5-9-21(17)26(28)29/h4-14,19-20H,15H2,1-3H3,(H,25,27)/b8-6+,24-14+/t19-,20+/m1/s1
InChIKeyJALFDPXWHNOZGQ-KLIABAIVSA-N
MW391.47 g/mol
LogP4.81
Rot. Bonds6

About trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide (PubChem CID 7297838) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
PubChem CID7297838
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)18-12-10-16(11-13-18)19-15-20(19)22(27)25-24-14-6-8-17-7-4-5-9-21(17)26(28)29/h4-14,19-20H,15H2,1-3H3,(H,25,27)/b8-6+,24-14+/t19-,20+/m1/s1
InChIKeyJALFDPXWHNOZGQ-KLIABAIVSA-N
XLogP4.81
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
CID 129438856
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619506
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619509
cis-(1R,2S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975322
trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 1237032
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[[(E)-3-(furan-2-yl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
CID 129440322
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 40531830
cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136835332
1-cyclohexyl-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]urea
CID 6904289
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]cyclopropane-1-carboxamide
CID 7334379
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 3717957

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide (CID 7297838) is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide?
The InChIKey is JALFDPXWHNOZGQ-KLIABAIVSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)18-12-10-16(11-13-18)19-15-20(19)22(27)25-24-14-6-8-17-7-4-5-9-21(17)26(28)29/h4-14,19-20H,15H2,1-3H3,(H,25,27)/b8-6+,24-14+/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 4.81, 6 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-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 7297838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).