methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate

C14H15N3O2 — CID 74763858

IUPACmethyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate
SMILES[H]/N=C(\N)c1ccc2cccc(CNC(=O)OC)c2c1
InChIInChI=1S/C14H15N3O2/c1-19-14(18)17-8-11-4-2-3-9-5-6-10(13(15)16)7-12(9)11/h2-7H,8H2,1H3,(H3,15,16)(H,17,18)
InChIKeyNUQBFOXEPNQDOK-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.98
Rot. Bonds3

About methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate

methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate (PubChem CID 74763858) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate
PubChem CID74763858
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate
SMILES[H]/N=C(\N)c1ccc2cccc(CNC(=O)OC)c2c1
InChIInChI=1S/C14H15N3O2/c1-19-14(18)17-8-11-4-2-3-9-5-6-10(13(15)16)7-12(9)11/h2-7H,8H2,1H3,(H3,15,16)(H,17,18)
InChIKeyNUQBFOXEPNQDOK-UHFFFAOYSA-N
XLogP1.98
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851
8-(iodoamino)naphthalene-2-carboximidamide
CID 142064804
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
N-[(4-carbamimidoyl-2-methoxyphenyl)methyl]-2-(cyclopropylamino)acetamide
CID 67676557
methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate
CID 114467313
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
6-methoxynaphthalene-2-carboximidamide
CID 3274917
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate
CID 167341161
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 74763879

Frequently Asked Questions

What is the IUPAC name of methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate?
The IUPAC name of methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate (CID 74763858) is methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate?
The canonical SMILES for methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate is [H]/N=C(\N)c1ccc2cccc(CNC(=O)OC)c2c1.
What is the InChIKey of methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate?
The InChIKey is NUQBFOXEPNQDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-19-14(18)17-8-11-4-2-3-9-5-6-10(13(15)16)7-12(9)11/h2-7H,8H2,1H3,(H3,15,16)(H,17,18).
What are the key properties of methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate?
methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate has a molecular weight of 257.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate is sourced from PubChem (CID 74763858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).