2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C21H35N5 — CID 111910757

IUPAC2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H35N5/c1-17(2)25-12-7-8-18(15-25)14-23-21(22-3)24-19-11-13-26(16-19)20-9-5-4-6-10-20/h4-6,9-10,17-19H,7-8,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyXNASTELPVFHRAC-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.55
Rot. Bonds5

About 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111910757) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111910757
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H35N5/c1-17(2)25-12-7-8-18(15-25)14-23-21(22-3)24-19-11-13-26(16-19)20-9-5-4-6-10-20/h4-6,9-10,17-19H,7-8,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyXNASTELPVFHRAC-UHFFFAOYSA-N
XLogP2.55
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.55
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-methylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910506
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-propan-2-ylguanidine
CID 111123983
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915556
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]urea
CID 124742813
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910518
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111910757) is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCCN(C(C)C)C1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is XNASTELPVFHRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-17(2)25-12-7-8-18(15-25)14-23-21(22-3)24-19-11-13-26(16-19)20-9-5-4-6-10-20/h4-6,9-10,17-19H,7-8,11-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 357.55 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111910757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).