methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide

C17H25Br2N3O4 — CID 18597681

IUPACmethyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)c1ccc(OC(=O)C2CCC(CN)CC2)c(C(=O)OC)c1
InChIInChI=1S/C17H23N3O4.2BrH/c1-23-17(22)13-8-12(15(19)20)6-7-14(13)24-16(21)11-4-2-10(9-18)3-5-11;;/h6-8,10-11H,2-5,9,18H2,1H3,(H3,19,20);2*1H
InChIKeyOPWUYHVPNNITBV-UHFFFAOYSA-N
MW495.21 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide

methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide (PubChem CID 18597681) has the molecular formula C17H25Br2N3O4 and a molecular weight of 495.21 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide
PubChem CID18597681
Molecular FormulaC17H25Br2N3O4
Molecular Weight495.21 g/mol
Exact Mass493.02
IUPAC Namemethyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)c1ccc(OC(=O)C2CCC(CN)CC2)c(C(=O)OC)c1
InChIInChI=1S/C17H23N3O4.2BrH/c1-23-17(22)13-8-12(15(19)20)6-7-14(13)24-16(21)11-4-2-10(9-18)3-5-11;;/h6-8,10-11H,2-5,9,18H2,1H3,(H3,19,20);2*1H
InChIKeyOPWUYHVPNNITBV-UHFFFAOYSA-N
XLogP2.58
TPSA128.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.21
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide 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

(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid
CID 13146265
methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate
CID 144750274
methyl 2-(cyclohexanecarbonyloxy)-5-hydroxybenzoate
CID 142285688
potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate
CID 139744578
(2-benzoyl-4-carbamimidoylphenyl) benzoate
CID 13106796
(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid
CID 70057851
(5-ethyl-2-methoxyphenyl) cyclopropanecarboxylate
CID 175074600
bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
CID 130217456
1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454175
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234
methyl 4-carbamimidoyl-3-hydroxybenzoate
CID 136830223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide?
The IUPAC name of methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide (CID 18597681) is methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide.
What is the SMILES notation for methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide?
The canonical SMILES for methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide is Br.Br.[H]/N=C(\N)c1ccc(OC(=O)C2CCC(CN)CC2)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide?
The InChIKey is OPWUYHVPNNITBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4.2BrH/c1-23-17(22)13-8-12(15(19)20)6-7-14(13)24-16(21)11-4-2-10(9-18)3-5-11;;/h6-8,10-11H,2-5,9,18H2,1H3,(H3,19,20);2*1H.
What are the key properties of methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide?
methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide has a molecular weight of 495.21 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide is sourced from PubChem (CID 18597681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).