1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

C22H36N6O — CID 111923849

IUPAC1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H36N6O/c1-17-6-8-20(9-7-17)28-14-10-19(16-28)26-22(24-2)25-11-4-13-27-12-3-5-18(15-27)21(23)29/h6-9,18-19H,3-5,10-16H2,1-2H3,(H2,23,29)(H2,24,25,26)
InChIKeySOUXPXYPXTYGTO-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.33
Rot. Bonds7

About 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 111923849) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID111923849
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H36N6O/c1-17-6-8-20(9-7-17)28-14-10-19(16-28)26-22(24-2)25-11-4-13-27-12-3-5-18(15-27)21(23)29/h6-9,18-19H,3-5,10-16H2,1-2H3,(H2,23,29)(H2,24,25,26)
InChIKeySOUXPXYPXTYGTO-UHFFFAOYSA-N
XLogP1.33
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 110986286
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111276460
tert-butyl N-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]carbamate
CID 111924081
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111924124
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
1-[3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111091537
1-[3-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111608950
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910209

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 111923849) is 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is C/N=C(\NCCCN1CCCC(C(N)=O)C1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is SOUXPXYPXTYGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-17-6-8-20(9-7-17)28-14-10-19(16-28)26-22(24-2)25-11-4-13-27-12-3-5-18(15-27)21(23)29/h6-9,18-19H,3-5,10-16H2,1-2H3,(H2,23,29)(H2,24,25,26).
What are the key properties of 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111923849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).