(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate

C27H23N3O4 — CID 13176887

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)OCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C27H23N3O4/c28-25(29)23-11-10-22-15-24(13-12-21(22)14-23)34-26(31)20-8-6-18(7-9-20)16-30-27(32)33-17-19-4-2-1-3-5-19/h1-15H,16-17H2,(H3,28,29)(H,30,32)
InChIKeyNXBVFTMDYNMMRM-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.77
Rot. Bonds7

About (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate

(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate (PubChem CID 13176887) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
PubChem CID13176887
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)OCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C27H23N3O4/c28-25(29)23-11-10-22-15-24(13-12-21(22)14-23)34-26(31)20-8-6-18(7-9-20)16-30-27(32)33-17-19-4-2-1-3-5-19/h1-15H,16-17H2,(H3,28,29)(H,30,32)
InChIKeyNXBVFTMDYNMMRM-UHFFFAOYSA-N
XLogP4.77
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.77
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
naphthalen-2-yl 4-(acetamidomethyl)benzoate
CID 43030693
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate
CID 159886087
trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 22862243
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride
CID 70044330
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate (CID 13176887) is (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)OCc4ccccc4)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate?
The InChIKey is NXBVFTMDYNMMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c28-25(29)23-11-10-22-15-24(13-12-21(22)14-23)34-26(31)20-8-6-18(7-9-20)16-30-27(32)33-17-19-4-2-1-3-5-19/h1-15H,16-17H2,(H3,28,29)(H,30,32).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate?
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate has a molecular weight of 453.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate is sourced from PubChem (CID 13176887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).