4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid

C26H39N3O4 — CID 53199006

IUPAC4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid
SMILESCCOCCC/N=C(\NCCCOC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H39N3O4/c1-2-32-11-3-9-27-25(29-23-7-5-22(6-8-23)24(30)31)28-10-4-12-33-26-16-19-13-20(17-26)15-21(14-19)18-26/h5-8,19-21H,2-4,9-18H2,1H3,(H,30,31)(H2,27,28,29)
InChIKeyRPABWEDWOOVWIA-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.54
Rot. Bonds12

About 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid

4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid (PubChem CID 53199006) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid
PubChem CID53199006
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid
SMILESCCOCCC/N=C(\NCCCOC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H39N3O4/c1-2-32-11-3-9-27-25(29-23-7-5-22(6-8-23)24(30)31)28-10-4-12-33-26-16-19-13-20(17-26)15-21(14-19)18-26/h5-8,19-21H,2-4,9-18H2,1H3,(H,30,31)(H2,27,28,29)
InChIKeyRPABWEDWOOVWIA-UHFFFAOYSA-N
XLogP4.54
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[N'-[2-(1-adamantyloxy)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
CID 53199015
4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid
CID 95113498
4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
CID 53199018
4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060021
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111872524
4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
1-(4-aminophenyl)-3-(3-ethoxypropyl)urea
CID 43469047
4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
CID 17157552
1-amino-3-(3-ethoxypropyl)-2-(3-phenoxypropyl)guanidine
CID 116513377
N-[1-[2-(3-ethoxypropylamino)-2-oxoethyl]piperidin-4-yl]adamantane-1-carboxamide
CID 3221023
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
N,N-dimethyl-3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanamide
CID 111872553

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid (CID 53199006) is 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid is CCOCCC/N=C(\NCCCOC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid?
The InChIKey is RPABWEDWOOVWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-2-32-11-3-9-27-25(29-23-7-5-22(6-8-23)24(30)31)28-10-4-12-33-26-16-19-13-20(17-26)15-21(14-19)18-26/h5-8,19-21H,2-4,9-18H2,1H3,(H,30,31)(H2,27,28,29).
What are the key properties of 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid?
4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid has a molecular weight of 457.62 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid is sourced from PubChem (CID 53199006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).