methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate

C28H25N3O5 — CID 22626024

IUPACmethoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc3c(OC)cccc3cc2-c2ccccc2C(=O)OCOC)cc1
InChIInChI=1S/C28H25N3O5/c1-34-16-36-28(33)21-8-4-3-7-20(21)23-14-18-6-5-9-25(35-2)22(18)15-24(23)27(32)31-19-12-10-17(11-13-19)26(29)30/h3-15H,16H2,1-2H3,(H3,29,30)(H,31,32)
InChIKeyHHFAHYUAGVIYOS-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.81
Rot. Bonds8

About methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate

methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate (PubChem CID 22626024) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate
PubChem CID22626024
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Namemethoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc3c(OC)cccc3cc2-c2ccccc2C(=O)OCOC)cc1
InChIInChI=1S/C28H25N3O5/c1-34-16-36-28(33)21-8-4-3-7-20(21)23-14-18-6-5-9-25(35-2)22(18)15-24(23)27(32)31-19-12-10-17(11-13-19)26(29)30/h3-15H,16H2,1-2H3,(H3,29,30)(H,31,32)
InChIKeyHHFAHYUAGVIYOS-UHFFFAOYSA-N
XLogP4.81
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate
CID 22626001
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate
CID 22626223
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid
CID 22626252
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate?
The IUPAC name of methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate (CID 22626024) is methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate.
What is the SMILES notation for methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate?
The canonical SMILES for methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2cc3c(OC)cccc3cc2-c2ccccc2C(=O)OCOC)cc1.
What is the InChIKey of methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate?
The InChIKey is HHFAHYUAGVIYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-34-16-36-28(33)21-8-4-3-7-20(21)23-14-18-6-5-9-25(35-2)22(18)15-24(23)27(32)31-19-12-10-17(11-13-19)26(29)30/h3-15H,16H2,1-2H3,(H3,29,30)(H,31,32).
What are the key properties of methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate?
methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate has a molecular weight of 483.52 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate is sourced from PubChem (CID 22626024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).