(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide

C22H34N4O2 — CID 143017142

IUPAC(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
SMILES[H]/N=C(\N)c1ccccc1COCC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1
InChIInChI=1S/C22H34N4O2/c1-26(18-6-4-7-18)22(27)20(23)16-11-9-15(10-12-16)13-28-14-17-5-2-3-8-19(17)21(24)25/h2-3,5,8,15-16,18,20H,4,6-7,9-14,23H2,1H3,(H3,24,25)/t15?,16?,20-/m0/s1
InChIKeyDZKHUENTPQPGNE-PMTKGXAQSA-N
MW386.54 g/mol
LogP2.63
Rot. Bonds8

About (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide

(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide (PubChem CID 143017142) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
PubChem CID143017142
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
SMILES[H]/N=C(\N)c1ccccc1COCC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1
InChIInChI=1S/C22H34N4O2/c1-26(18-6-4-7-18)22(27)20(23)16-11-9-15(10-12-16)13-28-14-17-5-2-3-8-19(17)21(24)25/h2-3,5,8,15-16,18,20H,4,6-7,9-14,23H2,1H3,(H3,24,25)/t15?,16?,20-/m0/s1
InChIKeyDZKHUENTPQPGNE-PMTKGXAQSA-N
XLogP2.63
TPSA105.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide?
The IUPAC name of (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide (CID 143017142) is (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide.
What is the SMILES notation for (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide?
The canonical SMILES for (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide is [H]/N=C(\N)c1ccccc1COCC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1.
What is the InChIKey of (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide?
The InChIKey is DZKHUENTPQPGNE-PMTKGXAQSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-26(18-6-4-7-18)22(27)20(23)16-11-9-15(10-12-16)13-28-14-17-5-2-3-8-19(17)21(24)25/h2-3,5,8,15-16,18,20H,4,6-7,9-14,23H2,1H3,(H3,24,25)/t15?,16?,20-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide?
(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide has a molecular weight of 386.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide is sourced from PubChem (CID 143017142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).