N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide

C28H35N5O3 — CID 171086258

IUPACN-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
SMILESCOc1cc(-c2cnn(C)c2)cc(C(C)NC(=O)c2cc(N3CC(N4CCOCC4)C3)ccc2C)c1
InChIInChI=1S/C28H35N5O3/c1-19-5-6-24(33-17-25(18-33)32-7-9-36-10-8-32)14-27(19)28(34)30-20(2)21-11-22(13-26(12-21)35-4)23-15-29-31(3)16-23/h5-6,11-16,20,25H,7-10,17-18H2,1-4H3,(H,30,34)
InChIKeyBRWWJJLJJROGBP-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.42
Rot. Bonds7

About N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide

N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide (PubChem CID 171086258) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
PubChem CID171086258
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC NameN-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
SMILESCOc1cc(-c2cnn(C)c2)cc(C(C)NC(=O)c2cc(N3CC(N4CCOCC4)C3)ccc2C)c1
InChIInChI=1S/C28H35N5O3/c1-19-5-6-24(33-17-25(18-33)32-7-9-36-10-8-32)14-27(19)28(34)30-20(2)21-11-22(13-26(12-21)35-4)23-15-29-31(3)16-23/h5-6,11-16,20,25H,7-10,17-18H2,1-4H3,(H,30,34)
InChIKeyBRWWJJLJJROGBP-UHFFFAOYSA-N
XLogP3.42
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1R,5S)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283369
4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
CID 174284307
5-[2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086403
5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086405
N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide
CID 171086157
2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide
CID 171086373
5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086354
5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide
CID 171086368
N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 171085962
N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116104
5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283675
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 171086123

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide?
The IUPAC name of N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide (CID 171086258) is N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide.
What is the SMILES notation for N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide?
The canonical SMILES for N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide is COc1cc(-c2cnn(C)c2)cc(C(C)NC(=O)c2cc(N3CC(N4CCOCC4)C3)ccc2C)c1.
What is the InChIKey of N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide?
The InChIKey is BRWWJJLJJROGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-19-5-6-24(33-17-25(18-33)32-7-9-36-10-8-32)14-27(19)28(34)30-20(2)21-11-22(13-26(12-21)35-4)23-15-29-31(3)16-23/h5-6,11-16,20,25H,7-10,17-18H2,1-4H3,(H,30,34).
What are the key properties of N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide?
N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide has a molecular weight of 489.62 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide is sourced from PubChem (CID 171086258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).