N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide

C18H29N3 — CID 111424494

IUPACN'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)N1CCCC1
InChIInChI=1S/C18H29N3/c1-15(2)17-10-8-16(9-11-17)7-6-12-20-18(19-3)21-13-4-5-14-21/h8-11,15H,4-7,12-14H2,1-3H3,(H,19,20)
InChIKeyFUMHFFLGCZXVCI-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.41
Rot. Bonds5

About N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide

N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111424494) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111424494
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC NameN'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)N1CCCC1
InChIInChI=1S/C18H29N3/c1-15(2)17-10-8-16(9-11-17)7-6-12-20-18(19-3)21-13-4-5-14-21/h8-11,15H,4-7,12-14H2,1-3H3,(H,19,20)
InChIKeyFUMHFFLGCZXVCI-UHFFFAOYSA-N
XLogP3.41
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N'-methyl-N-(5-phenylpentyl)pyrrolidine-1-carboximidamide
CID 110935446
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549237
N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111444456
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
N',4-dimethyl-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 111210681
N-[3-(4-chlorophenyl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960653
N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide
CID 111347560
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549448
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549464
(2S)-2-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 119322585

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide (CID 111424494) is N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide is C/N=C(/NCCCc1ccc(C(C)C)cc1)N1CCCC1.
What is the InChIKey of N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is FUMHFFLGCZXVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-15(2)17-10-8-16(9-11-17)7-6-12-20-18(19-3)21-13-4-5-14-21/h8-11,15H,4-7,12-14H2,1-3H3,(H,19,20).
What are the key properties of N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide?
N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 287.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111424494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).