(1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide

C25H21BrN2O — CID 129440795

IUPAC(1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESO=C(NN=C/C(Br)=C\c1ccccc1)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21BrN2O/c26-22(16-19-10-4-1-5-11-19)18-27-28-24(29)23-17-25(23,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,18,23H,17H2,(H,28,29)/b22-16+,27-18?/t23-/m1/s1
InChIKeyVRFCKDWJKQTDKQ-HHGZRLGKSA-N
MW445.36 g/mol
LogP5.53
Rot. Bonds6

About (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide

(1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 129440795) has the molecular formula C25H21BrN2O and a molecular weight of 445.36 g/mol. Its IUPAC name is (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide
PubChem CID129440795
Molecular FormulaC25H21BrN2O
Molecular Weight445.36 g/mol
Exact Mass444.08
IUPAC Name(1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESO=C(NN=C/C(Br)=C\c1ccccc1)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21BrN2O/c26-22(16-19-10-4-1-5-11-19)18-27-28-24(29)23-17-25(23,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,18,23H,17H2,(H,28,29)/b22-16+,27-18?/t23-/m1/s1
InChIKeyVRFCKDWJKQTDKQ-HHGZRLGKSA-N
XLogP5.53
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide (CID 129440795) is (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide is O=C(NN=C/C(Br)=C\c1ccccc1)[C@H]1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is VRFCKDWJKQTDKQ-HHGZRLGKSA-N. The full InChI is InChI=1S/C25H21BrN2O/c26-22(16-19-10-4-1-5-11-19)18-27-28-24(29)23-17-25(23,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,18,23H,17H2,(H,28,29)/b22-16+,27-18?/t23-/m1/s1.
What are the key properties of (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide?
(1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 129440795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).