2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine

C20H32N4 — CID 111856740

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C20H32N4/c1-21-19(22-13-5-6-14-24-15-7-8-16-24)23-17-20(11-12-20)18-9-3-2-4-10-18/h2-4,9-10H,5-8,11-17H2,1H3,(H2,21,22,23)
InChIKeyFRLNTBMQCJUIMK-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.76
Rot. Bonds8

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111856740) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111856740
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C20H32N4/c1-21-19(22-13-5-6-14-24-15-7-8-16-24)23-17-20(11-12-20)18-9-3-2-4-10-18/h2-4,9-10H,5-8,11-17H2,1H3,(H2,21,22,23)
InChIKeyFRLNTBMQCJUIMK-UHFFFAOYSA-N
XLogP2.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111572799
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111640486
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855710
N-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111856143
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111638975
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852754
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111856740) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine is C/N=C(\NCCCCN1CCCC1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is FRLNTBMQCJUIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4/c1-21-19(22-13-5-6-14-24-15-7-8-16-24)23-17-20(11-12-20)18-9-3-2-4-10-18/h2-4,9-10H,5-8,11-17H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 328.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111856740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).