trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide

C26H28N2O2 — CID 11773976

IUPACtrans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C26H28N2O2/c1-18(2)28-26(29)25-16-24(25)20-11-13-21(14-12-20)27-17-19-7-6-10-23(15-19)30-22-8-4-3-5-9-22/h3-15,18,24-25,27H,16-17H2,1-2H3,(H,28,29)/t24-,25+/m1/s1
InChIKeyVMALULDHNRQKJX-RPBOFIJWSA-N
MW400.52 g/mol
LogP5.72
Rot. Bonds8

About trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 11773976) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide
PubChem CID11773976
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Nametrans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C26H28N2O2/c1-18(2)28-26(29)25-16-24(25)20-11-13-21(14-12-20)27-17-19-7-6-10-23(15-19)30-22-8-4-3-5-9-22/h3-15,18,24-25,27H,16-17H2,1-2H3,(H,28,29)/t24-,25+/m1/s1
InChIKeyVMALULDHNRQKJX-RPBOFIJWSA-N
XLogP5.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide (CID 11773976) is trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide is CC(C)NC(=O)[C@H]1C[C@@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is VMALULDHNRQKJX-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-18(2)28-26(29)25-16-24(25)20-11-13-21(14-12-20)27-17-19-7-6-10-23(15-19)30-22-8-4-3-5-9-22/h3-15,18,24-25,27H,16-17H2,1-2H3,(H,28,29)/t24-,25+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 11773976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).