4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide

C20H33N3O — CID 90906275

IUPAC4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CNCCCC(=O)CC(C)CC(C)(C)C)cc1
InChIInChI=1S/C20H33N3O/c1-15(13-20(2,3)4)12-18(24)6-5-11-23-14-16-7-9-17(10-8-16)19(21)22/h7-10,15,23H,5-6,11-14H2,1-4H3,(H3,21,22)
InChIKeyPAZOBVRPLKNVNZ-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.87
Rot. Bonds10

About 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide

4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide (PubChem CID 90906275) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide
PubChem CID90906275
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CNCCCC(=O)CC(C)CC(C)(C)C)cc1
InChIInChI=1S/C20H33N3O/c1-15(13-20(2,3)4)12-18(24)6-5-11-23-14-16-7-9-17(10-8-16)19(21)22/h7-10,15,23H,5-6,11-14H2,1-4H3,(H3,21,22)
InChIKeyPAZOBVRPLKNVNZ-UHFFFAOYSA-N
XLogP3.87
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide
CID 90692040
4-[(4-propan-2-ylphenyl)methylamino]butanamide
CID 60863561
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
CID 115236449
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid
CID 25177299
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353

Frequently Asked Questions

What is the IUPAC name of 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide (CID 90906275) is 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CNCCCC(=O)CC(C)CC(C)(C)C)cc1.
What is the InChIKey of 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide?
The InChIKey is PAZOBVRPLKNVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-15(13-20(2,3)4)12-18(24)6-5-11-23-14-16-7-9-17(10-8-16)19(21)22/h7-10,15,23H,5-6,11-14H2,1-4H3,(H3,21,22).
What are the key properties of 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide?
4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide has a molecular weight of 331.50 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 90906275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).