4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide

C16H26N4O — CID 90692040

IUPAC4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CNC(C)C(=O)CCCCCN)cc1
InChIInChI=1S/C16H26N4O/c1-12(15(21)5-3-2-4-10-17)20-11-13-6-8-14(9-7-13)16(18)19/h6-9,12,20H,2-5,10-11,17H2,1H3,(H3,18,19)
InChIKeyFFABRAUDUKDMQO-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.54
Rot. Bonds10

About 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide

4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 90692040) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID90692040
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CNC(C)C(=O)CCCCCN)cc1
InChIInChI=1S/C16H26N4O/c1-12(15(21)5-3-2-4-10-17)20-11-13-6-8-14(9-7-13)16(18)19/h6-9,12,20H,2-5,10-11,17H2,1H3,(H3,18,19)
InChIKeyFFABRAUDUKDMQO-UHFFFAOYSA-N
XLogP1.54
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.54
H-Bond Donors ≤ 54
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-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide
CID 91114459
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
(2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 46191569
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate
CID 167844937
4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide
CID 90906275
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107750263
4-hexanoylbenzenecarboximidamide
CID 57228852

Frequently Asked Questions

What is the IUPAC name of 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide (CID 90692040) is 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CNC(C)C(=O)CCCCCN)cc1.
What is the InChIKey of 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is FFABRAUDUKDMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12(15(21)5-3-2-4-10-17)20-11-13-6-8-14(9-7-13)16(18)19/h6-9,12,20H,2-5,10-11,17H2,1H3,(H3,18,19).
What are the key properties of 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide?
4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 290.41 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 90692040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).