N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

C26H40N4O — CID 134091845

IUPACN-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCC(=O)c1cccc(N/C(=N\CC2CCCC(CN)C2)N2CCCC3CCCCC32)c1
InChIInChI=1S/C26H40N4O/c1-19(31)23-10-5-12-24(16-23)29-26(28-18-21-8-4-7-20(15-21)17-27)30-14-6-11-22-9-2-3-13-25(22)30/h5,10,12,16,20-22,25H,2-4,6-9,11,13-15,17-18,27H2,1H3,(H,28,29)
InChIKeyRALNBTRVMBDBTM-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.08
Rot. Bonds5

About N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 134091845) has the molecular formula C26H40N4O and a molecular weight of 424.63 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID134091845
Molecular FormulaC26H40N4O
Molecular Weight424.63 g/mol
Exact Mass424.32
IUPAC NameN-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCC(=O)c1cccc(N/C(=N\CC2CCCC(CN)C2)N2CCCC3CCCCC32)c1
InChIInChI=1S/C26H40N4O/c1-19(31)23-10-5-12-24(16-23)29-26(28-18-21-8-4-7-20(15-21)17-27)30-14-6-11-22-9-2-3-13-25(22)30/h5,10,12,16,20-22,25H,2-4,6-9,11,13-15,17-18,27H2,1H3,(H,28,29)
InChIKeyRALNBTRVMBDBTM-UHFFFAOYSA-N
XLogP5.08
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 134091967
N-[3-(aminomethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628447
N-(3-acetylphenyl)-2-ethylpyrrolidine-1-carboxamide
CID 61345256
(4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 96529176
1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 134091835
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
N-(3-acetylphenyl)-2,3-dimethylpiperidine-1-carboxamide
CID 62124695
N-(3-acetylphenyl)-2-propylpiperidine-1-carboxamide
CID 83046098
(2R)-2-cyclopentyl-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-1-carboxamide
CID 94653417
N-(3-acetylphenyl)-N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]piperidine-1-carboximidamide
CID 134121819
3-[acetyl(cycloheptyl)amino]-N-(3-acetylphenyl)propanamide
CID 113122753
N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 19654734

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 134091845) is N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is CC(=O)c1cccc(N/C(=N\CC2CCCC(CN)C2)N2CCCC3CCCCC32)c1.
What is the InChIKey of N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is RALNBTRVMBDBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O/c1-19(31)23-10-5-12-24(16-23)29-26(28-18-21-8-4-7-20(15-21)17-27)30-14-6-11-22-9-2-3-13-25(22)30/h5,10,12,16,20-22,25H,2-4,6-9,11,13-15,17-18,27H2,1H3,(H,28,29).
What are the key properties of N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 424.63 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 134091845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).