2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid

C17H20N2O2 — CID 172759822

IUPAC2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(CCCC)C(=O)O)ccc2c1
InChIInChI=1S/C17H20N2O2/c1-2-3-4-15(17(20)21)13-7-5-12-10-14(16(18)19)8-6-11(12)9-13/h5-10,15H,2-4H2,1H3,(H3,18,19)(H,20,21)
InChIKeyLNIXRSUYFAMLRZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.48
Rot. Bonds6

About 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid

2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid (PubChem CID 172759822) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid
PubChem CID172759822
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(CCCC)C(=O)O)ccc2c1
InChIInChI=1S/C17H20N2O2/c1-2-3-4-15(17(20)21)13-7-5-12-10-14(16(18)19)8-6-11(12)9-13/h5-10,15H,2-4H2,1H3,(H3,18,19)(H,20,21)
InChIKeyLNIXRSUYFAMLRZ-UHFFFAOYSA-N
XLogP3.48
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 140981325
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid
CID 162176375
2-(6-carbamimidoylnaphthalen-2-yl)-2-(diaminomethylideneamino)hexanoic acid
CID 154324516
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate
CID 57160258
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate
CID 88694163

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid?
The IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid (CID 172759822) is 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid.
What is the SMILES notation for 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid?
The canonical SMILES for 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid is [H]/N=C(\N)c1ccc2cc(C(CCCC)C(=O)O)ccc2c1.
What is the InChIKey of 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid?
The InChIKey is LNIXRSUYFAMLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-3-4-15(17(20)21)13-7-5-12-10-14(16(18)19)8-6-11(12)9-13/h5-10,15H,2-4H2,1H3,(H3,18,19)(H,20,21).
What are the key properties of 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid?
2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid is sourced from PubChem (CID 172759822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).