2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C24H34IN5O — CID 111909062

IUPAC2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N\C)NC2CCN(c3ccccc3)C2)c1.I
InChIInChI=1S/C24H33N5O.HI/c1-4-18(2)23(30)27-20-10-8-9-19(15-20)16-26-24(25-3)28-21-13-14-29(17-21)22-11-6-5-7-12-22;/h5-12,15,18,21H,4,13-14,16-17H2,1-3H3,(H,27,30)(H2,25,26,28);1H
InChIKeyOXYYENDPPJQNEX-UHFFFAOYSA-N
MW535.47 g/mol
LogP4.23
Rot. Bonds7

About 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111909062) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111909062
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC Name2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N\C)NC2CCN(c3ccccc3)C2)c1.I
InChIInChI=1S/C24H33N5O.HI/c1-4-18(2)23(30)27-20-10-8-9-19(15-20)16-26-24(25-3)28-21-13-14-29(17-21)22-11-6-5-7-12-22;/h5-12,15,18,21H,4,13-14,16-17H2,1-3H3,(H,27,30)(H2,25,26,28);1H
InChIKeyOXYYENDPPJQNEX-UHFFFAOYSA-N
XLogP4.23
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111910164
2-methyl-N-[3-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111912893
N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111920484
N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111920485
N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111911079
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910242
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909270
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966
2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111923536
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909271
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911044

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111909062) is 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(CN/C(=N\C)NC2CCN(c3ccccc3)C2)c1.I.
What is the InChIKey of 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is OXYYENDPPJQNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-4-18(2)23(30)27-20-10-8-9-19(15-20)16-26-24(25-3)28-21-13-14-29(17-21)22-11-6-5-7-12-22;/h5-12,15,18,21H,4,13-14,16-17H2,1-3H3,(H,27,30)(H2,25,26,28);1H.
What are the key properties of 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111909062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).