4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C21H24N4O3 — CID 167946092

IUPAC4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(NCc2cccc3[nH]c(=O)oc23)cc1
InChIInChI=1S/C21H24N4O3/c26-20(22-10-13-25-11-1-2-12-25)15-6-8-17(9-7-15)23-14-16-4-3-5-18-19(16)28-21(27)24-18/h3-9,23H,1-2,10-14H2,(H,22,26)(H,24,27)
InChIKeyJLHFGWQOAWMEFT-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.56
Rot. Bonds7

About 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 167946092) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID167946092
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(NCc2cccc3[nH]c(=O)oc23)cc1
InChIInChI=1S/C21H24N4O3/c26-20(22-10-13-25-11-1-2-12-25)15-6-8-17(9-7-15)23-14-16-4-3-5-18-19(16)28-21(27)24-18/h3-9,23H,1-2,10-14H2,(H,22,26)(H,24,27)
InChIKeyJLHFGWQOAWMEFT-UHFFFAOYSA-N
XLogP2.56
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885629
4-(ethylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 62166054
4-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885631
4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881951
(2R)-N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 119885587
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
4-(1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 168519610
N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 71573235
3-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 60682573
2,4-dioxo-3-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-1H-quinazoline-7-carboxamide
CID 3241648
2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
CID 11852117

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 167946092) is 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1ccc(NCc2cccc3[nH]c(=O)oc23)cc1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is JLHFGWQOAWMEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-20(22-10-13-25-11-1-2-12-25)15-6-8-17(9-7-15)23-14-16-4-3-5-18-19(16)28-21(27)24-18/h3-9,23H,1-2,10-14H2,(H,22,26)(H,24,27).
What are the key properties of 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 380.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 167946092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).