1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine

C18H26N4O — CID 134091864

IUPAC1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine
SMILESCC(=O)c1cccc(N/C(=N/[C@H]2CCCC[C@@H]2N)NC2CC2)c1
InChIInChI=1S/C18H26N4O/c1-12(23)13-5-4-6-15(11-13)21-18(20-14-9-10-14)22-17-8-3-2-7-16(17)19/h4-6,11,14,16-17H,2-3,7-10,19H2,1H3,(H2,20,21,22)/t16-,17-/m0/s1
InChIKeyBXGPXSLXPFGSMK-IRXDYDNUSA-N
MW314.43 g/mol
LogP2.68
Rot. Bonds4

About 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine

1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine (PubChem CID 134091864) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine.

Molecular Properties

Compound Name1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine
PubChem CID134091864
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine
SMILESCC(=O)c1cccc(N/C(=N/[C@H]2CCCC[C@@H]2N)NC2CC2)c1
InChIInChI=1S/C18H26N4O/c1-12(23)13-5-4-6-15(11-13)21-18(20-14-9-10-14)22-17-8-3-2-7-16(17)19/h4-6,11,14,16-17H,2-3,7-10,19H2,1H3,(H2,20,21,22)/t16-,17-/m0/s1
InChIKeyBXGPXSLXPFGSMK-IRXDYDNUSA-N
XLogP2.68
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
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

2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine
CID 134091911
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
N'-(3-acetylphenyl)-N-cyclopentylpropanediamide
CID 108942255
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine
CID 134091863
3-(3-acetylanilino)-N-cyclohexylpropanamide
CID 109014054
2-N-(3-acetylphenyl)-6-N-cyclohexylpyridine-2,6-dicarboxamide
CID 109095376
2-N-(3-acetylphenyl)-4-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109080814
4-N-(3-acetylphenyl)-2-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109080981
3-(carbamoylamino)-N-cyclopropylbenzamide
CID 9210111
3-acetamido-N-(4-hydroxycyclohexyl)benzamide
CID 43389328
N-(3-acetylphenyl)-4-(cyclohexanecarbonylamino)piperidine-1-carboxamide
CID 24792518

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine?
The IUPAC name of 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine (CID 134091864) is 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine.
What is the SMILES notation for 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine?
The canonical SMILES for 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine is CC(=O)c1cccc(N/C(=N/[C@H]2CCCC[C@@H]2N)NC2CC2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine?
The InChIKey is BXGPXSLXPFGSMK-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N4O/c1-12(23)13-5-4-6-15(11-13)21-18(20-14-9-10-14)22-17-8-3-2-7-16(17)19/h4-6,11,14,16-17H,2-3,7-10,19H2,1H3,(H2,20,21,22)/t16-,17-/m0/s1.
What are the key properties of 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine?
1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine has a molecular weight of 314.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine is sourced from PubChem (CID 134091864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).