N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide

C25H31N3O2 — CID 25459084

IUPACN-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide
SMILESCC(C)N1CC[C@H](CN(C)C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1
InChIInChI=1S/C25H31N3O2/c1-18(2)28-14-13-20(17-28)16-27(3)25(29)21-10-11-23-22(15-21)26-24(30-23)12-9-19-7-5-4-6-8-19/h4-8,10-11,15,18,20H,9,12-14,16-17H2,1-3H3/t20-/m1/s1
InChIKeyFBWQEGHVOSGJME-HXUWFJFHSA-N
MW405.54 g/mol
LogP4.42
Rot. Bonds7

About N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide

N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 25459084) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide
PubChem CID25459084
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide
SMILESCC(C)N1CC[C@H](CN(C)C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1
InChIInChI=1S/C25H31N3O2/c1-18(2)28-14-13-20(17-28)16-27(3)25(29)21-10-11-23-22(15-21)26-24(30-23)12-9-19-7-5-4-6-8-19/h4-8,10-11,15,18,20H,9,12-14,16-17H2,1-3H3/t20-/m1/s1
InChIKeyFBWQEGHVOSGJME-HXUWFJFHSA-N
XLogP4.42
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methoxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methanone
CID 45226885
N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42098920
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 42515593
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 28729704
N-benzyl-N,2-dimethyl-1,3-benzoxazole-5-carboxamide
CID 110387920
N-methyl-2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 25460055
[(3S)-3-(3-hydroxypropyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 42245869
(2R)-2-[ethyl(methyl)amino]-2-phenyl-N-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]acetamide
CID 124811415
N-benzyl-2-cyclopropyl-N,1-dimethylbenzimidazole-5-carboxamide
CID 110766019
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
5-(benzimidazol-1-ylmethyl)-N-methyl-N-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
CID 26406476
[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 42096651

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide (CID 25459084) is N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide is CC(C)N1CC[C@H](CN(C)C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1.
What is the InChIKey of N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is FBWQEGHVOSGJME-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18(2)28-14-13-20(17-28)16-27(3)25(29)21-10-11-23-22(15-21)26-24(30-23)12-9-19-7-5-4-6-8-19/h4-8,10-11,15,18,20H,9,12-14,16-17H2,1-3H3/t20-/m1/s1.
What are the key properties of N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide?
N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 25459084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).