(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide

C22H29N3O2 — CID 95235839

IUPAC(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESCC(C)OCc1cccc(NC(=O)N2CCCCC[C@@H]2c2ccncc2)c1
InChIInChI=1S/C22H29N3O2/c1-17(2)27-16-18-7-6-8-20(15-18)24-22(26)25-14-5-3-4-9-21(25)19-10-12-23-13-11-19/h6-8,10-13,15,17,21H,3-5,9,14,16H2,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyRYUOGUCKRCKTHN-OAQYLSRUSA-N
MW367.49 g/mol
LogP5.16
Rot. Bonds5

About (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide

(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide (PubChem CID 95235839) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide
PubChem CID95235839
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESCC(C)OCc1cccc(NC(=O)N2CCCCC[C@@H]2c2ccncc2)c1
InChIInChI=1S/C22H29N3O2/c1-17(2)27-16-18-7-6-8-20(15-18)24-22(26)25-14-5-3-4-9-21(25)19-10-12-23-13-11-19/h6-8,10-13,15,17,21H,3-5,9,14,16H2,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyRYUOGUCKRCKTHN-OAQYLSRUSA-N
XLogP5.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 56826998
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
(2S)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661719
(2R)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661720
(2R)-N-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 124619097
2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide
CID 87035823
2-(2-chlorophenyl)-N-[3-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 87010464
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 136576931
N-[4-(4-hydroxyphenyl)butan-2-yl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003054
N-(3-ethylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987252
(2R)-N-naphthalen-1-yl-2-pyridin-4-ylpiperidine-1-carboxamide
CID 929734
N-(3-chlorophenyl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 3751158

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide?
The IUPAC name of (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide (CID 95235839) is (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide.
What is the SMILES notation for (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide?
The canonical SMILES for (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide is CC(C)OCc1cccc(NC(=O)N2CCCCC[C@@H]2c2ccncc2)c1.
What is the InChIKey of (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide?
The InChIKey is RYUOGUCKRCKTHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17(2)27-16-18-7-6-8-20(15-18)24-22(26)25-14-5-3-4-9-21(25)19-10-12-23-13-11-19/h6-8,10-13,15,17,21H,3-5,9,14,16H2,1-2H3,(H,24,26)/t21-/m1/s1.
What are the key properties of (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide?
(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide is sourced from PubChem (CID 95235839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).