(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide

C20H21N5O2 — CID 69290464

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C20H21N5O2/c1-27-18(15-6-8-17(9-7-15)25-11-10-23-13-25)20(26)24-12-14-2-4-16(5-3-14)19(21)22/h2-11,13,18H,12H2,1H3,(H3,21,22)(H,24,26)/t18-/m0/s1
InChIKeyFKENAJAEZYVOJJ-SFHVURJKSA-N
MW363.42 g/mol
LogP2.16
Rot. Bonds7

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide (PubChem CID 69290464) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide
PubChem CID69290464
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C20H21N5O2/c1-27-18(15-6-8-17(9-7-15)25-11-10-23-13-25)20(26)24-12-14-2-4-16(5-3-14)19(21)22/h2-11,13,18H,12H2,1H3,(H3,21,22)(H,24,26)/t18-/m0/s1
InChIKeyFKENAJAEZYVOJJ-SFHVURJKSA-N
XLogP2.16
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride
CID 69290463
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(3-methoxyphenoxy)propanamide
CID 28574947
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride
CID 69289945
1-[(4-imidazol-1-ylphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 86850595
4-[[2-[(4-imidazol-1-ylphenyl)methylamino]-2-oxoethyl]amino]benzamide
CID 166218360
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92675033
2-(4-fluorophenoxy)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 132760959
methyl 2-hydroxy-2-(4-imidazol-1-ylphenyl)acetate
CID 117335977
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 92646919

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide (CID 69290464) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide?
The InChIKey is FKENAJAEZYVOJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-27-18(15-6-8-17(9-7-15)25-11-10-23-13-25)20(26)24-12-14-2-4-16(5-3-14)19(21)22/h2-11,13,18H,12H2,1H3,(H3,21,22)(H,24,26)/t18-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide has a molecular weight of 363.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide is sourced from PubChem (CID 69290464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).