4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid

C18H21N3O4 — CID 163662226

IUPAC4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=C(CN(C(=O)N2CCOCC2)c2cccnc2)CC1
InChIInChI=1S/C18H21N3O4/c22-17(23)15-5-3-14(4-6-15)13-21(16-2-1-7-19-12-16)18(24)20-8-10-25-11-9-20/h1-3,5,7,12H,4,6,8-11,13H2,(H,22,23)
InChIKeyIVJHCVKRIKHXHP-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.07
Rot. Bonds4

About 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid

4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 163662226) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID163662226
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=C(CN(C(=O)N2CCOCC2)c2cccnc2)CC1
InChIInChI=1S/C18H21N3O4/c22-17(23)15-5-3-14(4-6-15)13-21(16-2-1-7-19-12-16)18(24)20-8-10-25-11-9-20/h1-3,5,7,12H,4,6,8-11,13H2,(H,22,23)
InChIKeyIVJHCVKRIKHXHP-UHFFFAOYSA-N
XLogP2.07
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
CID 110360930
N-pyridin-3-yl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 158772736
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmorpholine-4-carboxamide;N-pyridin-3-yl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 158772734
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 134584348
N-[[4-[2-(hydroxyamino)-2-oxoethyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 144741604
N-(2-cyanoethyl)-N-phenylmorpholine-4-carboxamide
CID 79155764
N-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 71938987
2-[4-[methyl(pyridin-3-yl)carbamoyl]morpholin-2-yl]acetic acid
CID 66435865
3-morpholin-4-ylsulfonyl-N-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 110618751
N-(1-pyridin-3-ylethyl)morpholine-4-carboxamide
CID 115576612
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
N-[[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 171831977

Frequently Asked Questions

What is the IUPAC name of 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid (CID 163662226) is 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC=C(CN(C(=O)N2CCOCC2)c2cccnc2)CC1.
What is the InChIKey of 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is IVJHCVKRIKHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-17(23)15-5-3-14(4-6-15)13-21(16-2-1-7-19-12-16)18(24)20-8-10-25-11-9-20/h1-3,5,7,12H,4,6,8-11,13H2,(H,22,23).
What are the key properties of 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid?
4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[morpholine-4-carbonyl(pyridin-3-yl)amino]methyl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 163662226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).