N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide

C20H32N4O — CID 111734785

IUPACN-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)N1CCC(CC(C)C)C1
InChIInChI=1S/C20H32N4O/c1-16(2)13-18-10-12-24(15-18)20(21-3)22-11-9-19(25)23-14-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyLJPPCJKHNLGNTL-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.64
Rot. Bonds7

About N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide

N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide (PubChem CID 111734785) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
PubChem CID111734785
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC NameN-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)N1CCC(CC(C)C)C1
InChIInChI=1S/C20H32N4O/c1-16(2)13-18-10-12-24(15-18)20(21-3)22-11-9-19(25)23-14-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyLJPPCJKHNLGNTL-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-benzyl-3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111209903
N-benzyl-3-[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111154521
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111960875
2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
N-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111734233
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111743034
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111733964
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
methyl N-[4-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]carbamate
CID 111734631
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111734546
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide (CID 111734785) is N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide is C/N=C(/NCCC(=O)NCc1ccccc1)N1CCC(CC(C)C)C1.
What is the InChIKey of N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide?
The InChIKey is LJPPCJKHNLGNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-16(2)13-18-10-12-24(15-18)20(21-3)22-11-9-19(25)23-14-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide?
N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide has a molecular weight of 344.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide is sourced from PubChem (CID 111734785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).