N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C24H30N4O3 — CID 55746512

IUPACN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)C(C)n3c(=O)oc4ccccc43)cc2)CC1
InChIInChI=1S/C24H30N4O3/c1-3-26-12-14-27(15-13-26)17-20-10-8-19(9-11-20)16-25-23(29)18(2)28-21-6-4-5-7-22(21)31-24(28)30/h4-11,18H,3,12-17H2,1-2H3,(H,25,29)
InChIKeyOPWNQYSUPCTUOU-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.61
Rot. Bonds7

About N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 55746512) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID55746512
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)C(C)n3c(=O)oc4ccccc43)cc2)CC1
InChIInChI=1S/C24H30N4O3/c1-3-26-12-14-27(15-13-26)17-20-10-8-19(9-11-20)16-25-23(29)18(2)28-21-6-4-5-7-22(21)31-24(28)30/h4-11,18H,3,12-17H2,1-2H3,(H,25,29)
InChIKeyOPWNQYSUPCTUOU-UHFFFAOYSA-N
XLogP2.61
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 18143050
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 134036586
N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414
N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 55710464
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42934146
N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24613317
(2S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 124754787
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 119059181
N-(4-ethylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886763
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 119063791
(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 95165771
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24611150

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 55746512) is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide is CCN1CCN(Cc2ccc(CNC(=O)C(C)n3c(=O)oc4ccccc43)cc2)CC1.
What is the InChIKey of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is OPWNQYSUPCTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-26-12-14-27(15-13-26)17-20-10-8-19(9-11-20)16-25-23(29)18(2)28-21-6-4-5-7-22(21)31-24(28)30/h4-11,18H,3,12-17H2,1-2H3,(H,25,29).
What are the key properties of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 422.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 55746512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).