3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane

C25H35N3O4 — CID 145166056

IUPAC3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane
SMILESCC.Cc1ccc(NC(=O)Nc2cc(CCC(=O)O)ccc2N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C23H29N3O4.C2H6/c1-15-4-8-19(9-5-15)24-23(29)25-20-12-18(7-11-22(27)28)6-10-21(20)26-13-16(2)30-17(3)14-26;1-2/h4-6,8-10,12,16-17H,7,11,13-14H2,1-3H3,(H,27,28)(H2,24,25,29);1-2H3
InChIKeyQQQVCQRWEPAMIW-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.30
Rot. Bonds6

About 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane

3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane (PubChem CID 145166056) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane
PubChem CID145166056
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane
SMILESCC.Cc1ccc(NC(=O)Nc2cc(CCC(=O)O)ccc2N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C23H29N3O4.C2H6/c1-15-4-8-19(9-5-15)24-23(29)25-20-12-18(7-11-22(27)28)6-10-21(20)26-13-16(2)30-17(3)14-26;1-2/h4-6,8-10,12,16-17H,7,11,13-14H2,1-3H3,(H,27,28)(H2,24,25,29);1-2H3
InChIKeyQQQVCQRWEPAMIW-UHFFFAOYSA-N
XLogP5.30
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076921
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(4-hydroxyphenyl)urea
CID 124618726
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
CID 122586645
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758606
3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340995
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-methylphenyl)urea
CID 51334002
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
CID 115340883
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-methylphenyl)-2-phenylacetamide
CID 30126358

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane?
The IUPAC name of 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane (CID 145166056) is 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane.
What is the SMILES notation for 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane?
The canonical SMILES for 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane is CC.Cc1ccc(NC(=O)Nc2cc(CCC(=O)O)ccc2N2CC(C)OC(C)C2)cc1.
What is the InChIKey of 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane?
The InChIKey is QQQVCQRWEPAMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.C2H6/c1-15-4-8-19(9-5-15)24-23(29)25-20-12-18(7-11-22(27)28)6-10-21(20)26-13-16(2)30-17(3)14-26;1-2/h4-6,8-10,12,16-17H,7,11,13-14H2,1-3H3,(H,27,28)(H2,24,25,29);1-2H3.
What are the key properties of 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane?
3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane has a molecular weight of 441.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane is sourced from PubChem (CID 145166056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).