1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine

C18H31N5O — CID 111189328

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CCCCNc1ccccn1)NC1CCC(O)CC1
InChIInChI=1S/C18H31N5O/c1-2-19-18(23-15-8-10-16(24)11-9-15)22-14-6-5-13-21-17-7-3-4-12-20-17/h3-4,7,12,15-16,24H,2,5-6,8-11,13-14H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyDCGSJGPYTIHEHM-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.13
Rot. Bonds8

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111189328) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111189328
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CCCCNc1ccccn1)NC1CCC(O)CC1
InChIInChI=1S/C18H31N5O/c1-2-19-18(23-15-8-10-16(24)11-9-15)22-14-6-5-13-21-17-7-3-4-12-20-17/h3-4,7,12,15-16,24H,2,5-6,8-11,13-14H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyDCGSJGPYTIHEHM-UHFFFAOYSA-N
XLogP2.13
TPSA81.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.13
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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110986890
1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110966441
1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110978732
1-cyclopropyl-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 110988442
1-ethyl-2-hexyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190892
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189338
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111643030
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979415
N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942058
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111208311
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111646364

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111189328) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine is CCN/C(=N\CCCCNc1ccccn1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is DCGSJGPYTIHEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-2-19-18(23-15-8-10-16(24)11-9-15)22-14-6-5-13-21-17-7-3-4-12-20-17/h3-4,7,12,15-16,24H,2,5-6,8-11,13-14H2,1H3,(H,20,21)(H2,19,22,23).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 333.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111189328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).