3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid

C23H26N4O5 — CID 90291151

IUPAC3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)NC3CCCC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C23H26N4O5/c24-23(25)27-17-8-6-15(7-9-17)22(31)32-19-10-4-14(5-11-19)12-20(28)26-18-3-1-2-16(13-18)21(29)30/h4-11,16,18H,1-3,12-13H2,(H,26,28)(H,29,30)(H4,24,25,27)
InChIKeyNZNVWWKZPYRRSG-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.11
Rot. Bonds7

About 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid

3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90291151) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID90291151
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)NC3CCCC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C23H26N4O5/c24-23(25)27-17-8-6-15(7-9-17)22(31)32-19-10-4-14(5-11-19)12-20(28)26-18-3-1-2-16(13-18)21(29)30/h4-11,16,18H,1-3,12-13H2,(H,26,28)(H,29,30)(H4,24,25,27)
InChIKeyNZNVWWKZPYRRSG-UHFFFAOYSA-N
XLogP2.11
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555156
(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 90291269
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
CID 169440803
[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 175512257
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
3-[(4-ethylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043093
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 90291151) is 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)NC3CCCC(C(=O)O)C3)cc2)cc1.
What is the InChIKey of 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NZNVWWKZPYRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c24-23(25)27-17-8-6-15(7-9-17)22(31)32-19-10-4-14(5-11-19)12-20(28)26-18-3-1-2-16(13-18)21(29)30/h4-11,16,18H,1-3,12-13H2,(H,26,28)(H,29,30)(H4,24,25,27).
What are the key properties of 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid?
3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90291151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).