(5-amino-2-carbamimidoylphenyl) N-hexylcarbamate

C14H22N4O2 — CID 140570538

IUPAC(5-amino-2-carbamimidoylphenyl) N-hexylcarbamate
SMILES[H]/N=C(\N)c1ccc(N)cc1OC(=O)NCCCCCC
InChIInChI=1S/C14H22N4O2/c1-2-3-4-5-8-18-14(19)20-12-9-10(15)6-7-11(12)13(16)17/h6-7,9H,2-5,8,15H2,1H3,(H3,16,17)(H,18,19)
InChIKeyTXBTXIOEQBGSHU-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.22
Rot. Bonds7

About (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate

(5-amino-2-carbamimidoylphenyl) N-hexylcarbamate (PubChem CID 140570538) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate.

Molecular Properties

Compound Name(5-amino-2-carbamimidoylphenyl) N-hexylcarbamate
PubChem CID140570538
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(5-amino-2-carbamimidoylphenyl) N-hexylcarbamate
SMILES[H]/N=C(\N)c1ccc(N)cc1OC(=O)NCCCCCC
InChIInChI=1S/C14H22N4O2/c1-2-3-4-5-8-18-14(19)20-12-9-10(15)6-7-11(12)13(16)17/h6-7,9H,2-5,8,15H2,1H3,(H3,16,17)(H,18,19)
InChIKeyTXBTXIOEQBGSHU-UHFFFAOYSA-N
XLogP2.22
TPSA114.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-N-hexylbenzamide
CID 61111728
(4-aminophenyl) N-butylcarbamate
CID 126552960
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-[2-(butylamino)-2-oxoethoxy]benzamide
CID 106955557
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
5-amino-2-fluoro-N-hexylbenzamide
CID 61113619
5-amino-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzamide
CID 106956230
5-methyl-2-octoxybenzenecarboximidamide
CID 107930759
5-amino-N-butyl-2-ethoxybenzamide
CID 28689998
2-(5-amino-2-methylphenoxy)-N-butylacetamide
CID 54956173
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate?
The IUPAC name of (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate (CID 140570538) is (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate.
What is the SMILES notation for (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate?
The canonical SMILES for (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate is [H]/N=C(\N)c1ccc(N)cc1OC(=O)NCCCCCC.
What is the InChIKey of (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate?
The InChIKey is TXBTXIOEQBGSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-3-4-5-8-18-14(19)20-12-9-10(15)6-7-11(12)13(16)17/h6-7,9H,2-5,8,15H2,1H3,(H3,16,17)(H,18,19).
What are the key properties of (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate?
(5-amino-2-carbamimidoylphenyl) N-hexylcarbamate has a molecular weight of 278.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-carbamimidoylphenyl) N-hexylcarbamate is sourced from PubChem (CID 140570538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).