N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide

C22H37N5O — CID 111873537

IUPACN,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(CC(C)C)N1CCCC1
InChIInChI=1S/C22H37N5O/c1-17(2)14-20(27-12-6-7-13-27)16-25-22(23-3)24-15-18-8-10-19(11-9-18)21(28)26(4)5/h8-11,17,20H,6-7,12-16H2,1-5H3,(H2,23,24,25)
InChIKeyTVFMENTWLKDNHX-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.56
Rot. Bonds8

About N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111873537) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111873537
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(CC(C)C)N1CCCC1
InChIInChI=1S/C22H37N5O/c1-17(2)14-20(27-12-6-7-13-27)16-25-22(23-3)24-15-18-8-10-19(11-9-18)21(28)26(4)5/h8-11,17,20H,6-7,12-16H2,1-5H3,(H2,23,24,25)
InChIKeyTVFMENTWLKDNHX-UHFFFAOYSA-N
XLogP2.56
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.56
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

4-[[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873539
4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873339
N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872888
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
N-butan-2-yl-4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873620
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111250168
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937436
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111232457
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874553

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide (CID 111873537) is N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(CC(C)C)N1CCCC1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is TVFMENTWLKDNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-17(2)14-20(27-12-6-7-13-27)16-25-22(23-3)24-15-18-8-10-19(11-9-18)21(28)26(4)5/h8-11,17,20H,6-7,12-16H2,1-5H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 387.57 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111873537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).