1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C21H23N3O4 — CID 120544310

IUPAC1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cccc(NC(=O)c2cccnc2)c1
InChIInChI=1S/C21H23N3O4/c25-18(23-14-21(20(27)28)9-2-1-3-10-21)15-6-4-8-17(12-15)24-19(26)16-7-5-11-22-13-16/h4-8,11-13H,1-3,9-10,14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyCZBHLRLGZAXXIR-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.10
Rot. Bonds6

About 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544310) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544310
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cccc(NC(=O)c2cccnc2)c1
InChIInChI=1S/C21H23N3O4/c25-18(23-14-21(20(27)28)9-2-1-3-10-21)15-6-4-8-17(12-15)24-19(26)16-7-5-11-22-13-16/h4-8,11-13H,1-3,9-10,14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyCZBHLRLGZAXXIR-UHFFFAOYSA-N
XLogP3.10
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(pyridin-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436667
1-[[(3-hydroxybenzoyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443395
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 30348708
1-[[(2-pyridin-3-ylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435809
N-[3-(cyclopropanecarbonyl)phenyl]pyridine-3-carboxamide
CID 82122759
2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
CID 120521473
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
N-[[1-(chloromethyl)cyclopentyl]methyl]pyridine-3-carboxamide
CID 115364055
N-[3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55633445
1-[[[3-(propylsulfonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544395
N-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55631172
N-[3-[3-(aminomethyl)pentan-3-ylcarbamoyl]phenyl]pyridine-3-carboxamide;dihydrochloride
CID 119571882

Frequently Asked Questions

What is the IUPAC name of 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544310) is 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1cccc(NC(=O)c2cccnc2)c1.
What is the InChIKey of 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CZBHLRLGZAXXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-18(23-14-21(20(27)28)9-2-1-3-10-21)15-6-4-8-17(12-15)24-19(26)16-7-5-11-22-13-16/h4-8,11-13H,1-3,9-10,14H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).