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

C22H26N3O4+ — CID 9481616

IUPACN-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)NCc1ccccc1C[NH+]1CCOCC1
InChIInChI=1S/C22H25N3O4/c26-21(9-10-25-19-7-3-4-8-20(19)29-22(25)27)23-15-17-5-1-2-6-18(17)16-24-11-13-28-14-12-24/h1-8H,9-16H2,(H,23,26)/p+1
InChIKeyMQEMZUUOCZZDDS-UHFFFAOYSA-O
MW396.47 g/mol
LogP0.72
Rot. Bonds7

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

N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 9481616) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID9481616
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC NameN-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)NCc1ccccc1C[NH+]1CCOCC1
InChIInChI=1S/C22H25N3O4/c26-21(9-10-25-19-7-3-4-8-20(19)29-22(25)27)23-15-17-5-1-2-6-18(17)16-24-11-13-28-14-12-24/h1-8H,9-16H2,(H,23,26)/p+1
InChIKeyMQEMZUUOCZZDDS-UHFFFAOYSA-O
XLogP0.72
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 9481617
N-(2-morpholin-4-ium-4-ylethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3622363
N-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 46476334
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 53499763
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51195650
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 9209104
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 52571612
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3830051
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 9143727
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17400266
N-(4-morpholin-4-ylbutyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 47041811

Frequently Asked Questions

What is the IUPAC name of N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 9481616) is N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=O)oc2ccccc21)NCc1ccccc1C[NH+]1CCOCC1.
What is the InChIKey of N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is MQEMZUUOCZZDDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O4/c26-21(9-10-25-19-7-3-4-8-20(19)29-22(25)27)23-15-17-5-1-2-6-18(17)16-24-11-13-28-14-12-24/h1-8H,9-16H2,(H,23,26)/p+1.
What are the key properties of N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 396.47 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 9481616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).