1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C21H40N4O3 — CID 111003631

IUPAC1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC(O)COCC1CC1
InChIInChI=1S/C21H40N4O3/c1-2-22-20(23-14-19(26)16-28-15-18-6-7-18)24-17-21(8-4-3-5-9-21)25-10-12-27-13-11-25/h18-19,26H,2-17H2,1H3,(H2,22,23,24)
InChIKeyVXVSFFRWFWNOQQ-UHFFFAOYSA-N
MW396.58 g/mol
LogP1.36
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111003631) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111003631
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC Name1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC(O)COCC1CC1
InChIInChI=1S/C21H40N4O3/c1-2-22-20(23-14-19(26)16-28-15-18-6-7-18)24-17-21(8-4-3-5-9-21)25-10-12-27-13-11-25/h18-19,26H,2-17H2,1H3,(H2,22,23,24)
InChIKeyVXVSFFRWFWNOQQ-UHFFFAOYSA-N
XLogP1.36
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(4-ethoxybutyl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003305
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-prop-2-ynylguanidine
CID 111003779
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111715584
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003241
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111003688
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111509929
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111003229
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003701
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111965992
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111003932

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111003631) is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC(O)COCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is VXVSFFRWFWNOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-2-22-20(23-14-19(26)16-28-15-18-6-7-18)24-17-21(8-4-3-5-9-21)25-10-12-27-13-11-25/h18-19,26H,2-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 396.58 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111003631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).