trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide

C19H21ClN2O2 — CID 166272287

IUPACtrans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide
SMILESCc1ccc(OCCCNC(=O)[C@@H]2C[C@H]2c2ccncc2Cl)cc1
InChIInChI=1S/C19H21ClN2O2/c1-13-3-5-14(6-4-13)24-10-2-8-22-19(23)17-11-16(17)15-7-9-21-12-18(15)20/h3-7,9,12,16-17H,2,8,10-11H2,1H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyXWYSBBHZMPXUIK-DLBZAZTESA-N
MW344.84 g/mol
LogP3.73
Rot. Bonds7

About trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide (PubChem CID 166272287) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide
PubChem CID166272287
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Nametrans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide
SMILESCc1ccc(OCCCNC(=O)[C@@H]2C[C@H]2c2ccncc2Cl)cc1
InChIInChI=1S/C19H21ClN2O2/c1-13-3-5-14(6-4-13)24-10-2-8-22-19(23)17-11-16(17)15-7-9-21-12-18(15)20/h3-7,9,12,16-17H,2,8,10-11H2,1H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyXWYSBBHZMPXUIK-DLBZAZTESA-N
XLogP3.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[4-(4-methylphenoxy)butyl]cyclopropane-1-carboxamide
CID 55751317
2-(4-chloro-3-pyridinyl)-N-[3-(4-methylphenoxy)propyl]acetamide
CID 167881997
2-(2-chlorophenyl)-N-[4-(4-fluorophenoxy)butyl]cyclopropane-1-carboxamide
CID 55474580
2-methyl-N-[2-(4-methylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 78780831
2-(2-chlorophenyl)-N-[3-(4-methoxyphenyl)propyl]cyclopropane-1-carboxamide
CID 55919373
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
2-(2,4-dichlorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119429856
N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55799620
2-N-(3-methoxypropyl)-1-N-(4-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109133163
N-[3-(4-methylphenoxy)propyl]piperidine-2-carboxamide
CID 119308262
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
1-(2-chlorophenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881220

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide (CID 166272287) is trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide is Cc1ccc(OCCCNC(=O)[C@@H]2C[C@H]2c2ccncc2Cl)cc1.
What is the InChIKey of trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide?
The InChIKey is XWYSBBHZMPXUIK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-13-3-5-14(6-4-13)24-10-2-8-22-19(23)17-11-16(17)15-7-9-21-12-18(15)20/h3-7,9,12,16-17H,2,8,10-11H2,1H3,(H,22,23)/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide has a molecular weight of 344.84 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-chloro-4-pyridinyl)-N-[3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166272287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).