(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate

C19H29N3O2 — CID 15581523

IUPAC(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C2CCC(CN=C(N)N)CC2)c1
InChIInChI=1S/C19H29N3O2/c1-12(2)16-9-4-13(3)10-17(16)24-18(23)15-7-5-14(6-8-15)11-22-19(20)21/h4,9-10,12,14-15H,5-8,11H2,1-3H3,(H4,20,21,22)
InChIKeyLEGLOAFFBLNVRV-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.10
Rot. Bonds5

About (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate

(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate (PubChem CID 15581523) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
PubChem CID15581523
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C2CCC(CN=C(N)N)CC2)c1
InChIInChI=1S/C19H29N3O2/c1-12(2)16-9-4-13(3)10-17(16)24-18(23)15-7-5-14(6-8-15)11-22-19(20)21/h4,9-10,12,14-15H,5-8,11H2,1-3H3,(H4,20,21,22)
InChIKeyLEGLOAFFBLNVRV-UHFFFAOYSA-N
XLogP3.10
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 13079937
(5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate
CID 137492386
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 20682493
(2-cyclopropyl-5-methylphenyl) cyclopropanecarboxylate
CID 175156246
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate
CID 15549899
pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 70552227
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056823
(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 21234298
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(5-methyl-2-propan-2-ylphenyl) N-cyclohexylcarbamate
CID 134151064
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate (CID 15581523) is (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate is Cc1ccc(C(C)C)c(OC(=O)C2CCC(CN=C(N)N)CC2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is LEGLOAFFBLNVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-12(2)16-9-4-13(3)10-17(16)24-18(23)15-7-5-14(6-8-15)11-22-19(20)21/h4,9-10,12,14-15H,5-8,11H2,1-3H3,(H4,20,21,22).
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 15581523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).