N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide

C21H23N3O2 — CID 136538580

IUPACN-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide
SMILESCc1nc2c(C(=O)N(C)C3CCN(Cc4ccccc4)C3)cccc2o1
InChIInChI=1S/C21H23N3O2/c1-15-22-20-18(9-6-10-19(20)26-15)21(25)23(2)17-11-12-24(14-17)13-16-7-4-3-5-8-16/h3-10,17H,11-14H2,1-2H3
InChIKeyNQKIXCQUAMGSGP-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.48
Rot. Bonds4

About N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide

N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide (PubChem CID 136538580) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide
PubChem CID136538580
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide
SMILESCc1nc2c(C(=O)N(C)C3CCN(Cc4ccccc4)C3)cccc2o1
InChIInChI=1S/C21H23N3O2/c1-15-22-20-18(9-6-10-19(20)26-15)21(25)23(2)17-11-12-24(14-17)13-16-7-4-3-5-8-16/h3-10,17H,11-14H2,1-2H3
InChIKeyNQKIXCQUAMGSGP-UHFFFAOYSA-N
XLogP3.48
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-3-yl]-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
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N-[(3S)-1-benzylpyrrolidin-3-yl]-N-methyl-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 124861348
N-(1-benzylpiperidin-4-yl)-N-methylcarbamoyl chloride
CID 82379735
N-[(3S)-1-benzylpyrrolidin-3-yl]-N-methyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 74250390
N-(1-benzylpiperidin-3-yl)-3-hydroxy-N-methylpyridine-2-carboxamide
CID 75510961
(2S)-2-amino-N-[(3R)-1-benzylpiperidin-3-yl]-N,3-dimethylbutanamide
CID 66563977
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CID 141369183
N-(1-benzylpiperidin-4-yl)-2-tert-butyl-N-methyl-1,3-thiazole-5-carboxamide
CID 126767047
2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethanol
CID 66565025
N-(1-benzylpyrrolidin-3-yl)-3,3-difluoro-N-methylcyclobutane-1-carboxamide
CID 136515164
N-methyl-N-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]quinoxaline-5-carboxamide
CID 42095635
N-(1-benzylpiperidin-3-yl)-1-tert-butyl-N-methyltriazole-4-carboxamide
CID 139008017

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide (CID 136538580) is N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide is Cc1nc2c(C(=O)N(C)C3CCN(Cc4ccccc4)C3)cccc2o1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide?
The InChIKey is NQKIXCQUAMGSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-22-20-18(9-6-10-19(20)26-15)21(25)23(2)17-11-12-24(14-17)13-16-7-4-3-5-8-16/h3-10,17H,11-14H2,1-2H3.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 136538580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).