2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride

C18H26ClN3O3 — CID 70499605

IUPAC2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride
SMILESCC(C(=O)O)c1ccc(C(=O)C2CCC(CN=C(N)N)CC2)cc1.Cl
InChIInChI=1S/C18H25N3O3.ClH/c1-11(17(23)24)13-6-8-15(9-7-13)16(22)14-4-2-12(3-5-14)10-21-18(19)20;/h6-9,11-12,14H,2-5,10H2,1H3,(H,23,24)(H4,19,20,21);1H
InChIKeyRHDCYSGHMWHMOZ-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride

2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride (PubChem CID 70499605) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride
PubChem CID70499605
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride
SMILESCC(C(=O)O)c1ccc(C(=O)C2CCC(CN=C(N)N)CC2)cc1.Cl
InChIInChI=1S/C18H25N3O3.ClH/c1-11(17(23)24)13-6-8-15(9-7-13)16(22)14-4-2-12(3-5-14)10-21-18(19)20;/h6-9,11-12,14H,2-5,10H2,1H3,(H,23,24)(H4,19,20,21);1H
InChIKeyRHDCYSGHMWHMOZ-UHFFFAOYSA-N
XLogP2.56
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride (CID 70499605) is 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride is CC(C(=O)O)c1ccc(C(=O)C2CCC(CN=C(N)N)CC2)cc1.Cl.
What is the InChIKey of 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride?
The InChIKey is RHDCYSGHMWHMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.ClH/c1-11(17(23)24)13-6-8-15(9-7-13)16(22)14-4-2-12(3-5-14)10-21-18(19)20;/h6-9,11-12,14H,2-5,10H2,1H3,(H,23,24)(H4,19,20,21);1H.
What are the key properties of 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride?
2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70499605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).