1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C23H38N4O — CID 111317686

IUPAC1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(/NCC1(c2ccccc2OC)CCCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H38N4O/c1-18(2)27-15-11-19(12-16-27)26-22(24-3)25-17-23(13-7-8-14-23)20-9-5-6-10-21(20)28-4/h5-6,9-10,18-19H,7-8,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyMKHQEWIPYHSIDN-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.54
Rot. Bonds6

About 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111317686) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111317686
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(/NCC1(c2ccccc2OC)CCCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H38N4O/c1-18(2)27-15-11-19(12-16-27)26-22(24-3)25-17-23(13-7-8-14-23)20-9-5-6-10-21(20)28-4/h5-6,9-10,18-19H,7-8,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyMKHQEWIPYHSIDN-UHFFFAOYSA-N
XLogP3.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.54
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

2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318989
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317533
1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319402
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317976
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111830397
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795682
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949244
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111260552
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318540
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111318399

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111317686) is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(/NCC1(c2ccccc2OC)CCCC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is MKHQEWIPYHSIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-18(2)27-15-11-19(12-16-27)26-22(24-3)25-17-23(13-7-8-14-23)20-9-5-6-10-21(20)28-4/h5-6,9-10,18-19H,7-8,11-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 386.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111317686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).