1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine

C21H36N4O — CID 111019975

IUPAC1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2cccc(OC(C)C)c2)NCC)CC1
InChIInChI=1S/C21H36N4O/c1-5-12-25-13-10-19(11-14-25)24-21(22-6-2)23-16-18-8-7-9-20(15-18)26-17(3)4/h7-9,15,17,19H,5-6,10-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyXMQGEDBQZYTHHS-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.40
Rot. Bonds8

About 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine

1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111019975) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111019975
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2cccc(OC(C)C)c2)NCC)CC1
InChIInChI=1S/C21H36N4O/c1-5-12-25-13-10-19(11-14-25)24-21(22-6-2)23-16-18-8-7-9-20(15-18)26-17(3)4/h7-9,15,17,19H,5-6,10-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyXMQGEDBQZYTHHS-UHFFFAOYSA-N
XLogP3.40
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.40
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

1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017118
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111998243
2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111993955
1-cyclopropyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110988580
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318069
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111019888
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017023
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-cyclopropyl-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75535412
methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111018211

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111019975) is 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/Cc2cccc(OC(C)C)c2)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is XMQGEDBQZYTHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-5-12-25-13-10-19(11-14-25)24-21(22-6-2)23-16-18-8-7-9-20(15-18)26-17(3)4/h7-9,15,17,19H,5-6,10-14,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 360.55 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111019975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).