1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine

C22H30N4OS — CID 134091835

IUPAC1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCC(=O)c1cccc(N/C(=N/Cc2cccs2)NCC2CCCC(CN)C2)c1
InChIInChI=1S/C22H30N4OS/c1-16(27)19-7-3-8-20(12-19)26-22(25-15-21-9-4-10-28-21)24-14-18-6-2-5-17(11-18)13-23/h3-4,7-10,12,17-18H,2,5-6,11,13-15,23H2,1H3,(H2,24,25,26)
InChIKeyCXIZHNGDHPKCER-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.27
Rot. Bonds7

About 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine

1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 134091835) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID134091835
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCC(=O)c1cccc(N/C(=N/Cc2cccs2)NCC2CCCC(CN)C2)c1
InChIInChI=1S/C22H30N4OS/c1-16(27)19-7-3-8-20(12-19)26-22(25-15-21-9-4-10-28-21)24-14-18-6-2-5-17(11-18)13-23/h3-4,7-10,12,17-18H,2,5-6,11,13-15,23H2,1H3,(H2,24,25,26)
InChIKeyCXIZHNGDHPKCER-UHFFFAOYSA-N
XLogP4.27
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 134091845
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine
CID 134090959
3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 49056474
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
N-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111259071
1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
3-acetamido-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 17409595
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-benzamido-3-methylbenzamide
CID 23994184
N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 42889236
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopropyl-3-phenylguanidine
CID 134090961
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 119486542

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine (CID 134091835) is 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine is CC(=O)c1cccc(N/C(=N/Cc2cccs2)NCC2CCCC(CN)C2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is CXIZHNGDHPKCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16(27)19-7-3-8-20(12-19)26-22(25-15-21-9-4-10-28-21)24-14-18-6-2-5-17(11-18)13-23/h3-4,7-10,12,17-18H,2,5-6,11,13-15,23H2,1H3,(H2,24,25,26).
What are the key properties of 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 398.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 134091835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).