2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid

C24H30N4O4 — CID 57242262

IUPAC2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESNC(N)=NCC1CCC(C(=O)NC(Cc2cccc(Oc3ccccc3)c2)C(=O)O)CC1
InChIInChI=1S/C24H30N4O4/c25-24(26)27-15-16-9-11-18(12-10-16)22(29)28-21(23(30)31)14-17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-8,13,16,18,21H,9-12,14-15H2,(H,28,29)(H,30,31)(H4,25,26,27)
InChIKeyNCEOXXYBNCRXSV-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.67
Rot. Bonds9

About 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid

2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 57242262) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid
PubChem CID57242262
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESNC(N)=NCC1CCC(C(=O)NC(Cc2cccc(Oc3ccccc3)c2)C(=O)O)CC1
InChIInChI=1S/C24H30N4O4/c25-24(26)27-15-16-9-11-18(12-10-16)22(29)28-21(23(30)31)14-17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-8,13,16,18,21H,9-12,14-15H2,(H,28,29)(H,30,31)(H4,25,26,27)
InChIKeyNCEOXXYBNCRXSV-UHFFFAOYSA-N
XLogP2.67
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 70091229
4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 14673176
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid (CID 57242262) is 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid is NC(N)=NCC1CCC(C(=O)NC(Cc2cccc(Oc3ccccc3)c2)C(=O)O)CC1.
What is the InChIKey of 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The InChIKey is NCEOXXYBNCRXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c25-24(26)27-15-16-9-11-18(12-10-16)22(29)28-21(23(30)31)14-17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-8,13,16,18,21H,9-12,14-15H2,(H,28,29)(H,30,31)(H4,25,26,27).
What are the key properties of 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 57242262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).