trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide

C22H21N3O — CID 11393761

IUPACtrans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)[C@@H]1C[C@H]1c1ccc(NCc2ccc(-c3ccccn3)cc2)cc1
InChIInChI=1S/C22H21N3O/c23-22(26)20-13-19(20)16-8-10-18(11-9-16)25-14-15-4-6-17(7-5-15)21-3-1-2-12-24-21/h1-12,19-20,25H,13-14H2,(H2,23,26)/t19-,20+/m0/s1
InChIKeyYACLPHYHPRTUBK-VQTJNVASSA-N
MW343.43 g/mol
LogP3.95
Rot. Bonds6

About trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide (PubChem CID 11393761) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide
PubChem CID11393761
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Nametrans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)[C@@H]1C[C@H]1c1ccc(NCc2ccc(-c3ccccn3)cc2)cc1
InChIInChI=1S/C22H21N3O/c23-22(26)20-13-19(20)16-8-10-18(11-9-16)25-14-15-4-6-17(7-5-15)21-3-1-2-12-24-21/h1-12,19-20,25H,13-14H2,(H2,23,26)/t19-,20+/m0/s1
InChIKeyYACLPHYHPRTUBK-VQTJNVASSA-N
XLogP3.95
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide (CID 11393761) is trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide is NC(=O)[C@@H]1C[C@H]1c1ccc(NCc2ccc(-c3ccccn3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide?
The InChIKey is YACLPHYHPRTUBK-VQTJNVASSA-N. The full InChI is InChI=1S/C22H21N3O/c23-22(26)20-13-19(20)16-8-10-18(11-9-16)25-14-15-4-6-17(7-5-15)21-3-1-2-12-24-21/h1-12,19-20,25H,13-14H2,(H2,23,26)/t19-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[(4-pyridin-2-ylphenyl)methylamino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 11393761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).