N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

C21H29N5O2S — CID 111670460

IUPACN-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C21H29N5O2S/c1-22-21(24-12-6-11-23-19(27)18-9-5-14-29-18)25-13-10-16-7-4-8-17(15-16)20(28)26(2)3/h4-5,7-9,14-15H,6,10-13H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyLZMTTWIEMLDAIG-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.98
Rot. Bonds9

About N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111670460) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111670460
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C21H29N5O2S/c1-22-21(24-12-6-11-23-19(27)18-9-5-14-29-18)25-13-10-16-7-4-8-17(15-16)20(28)26(2)3/h4-5,7-9,14-15H,6,10-13H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyLZMTTWIEMLDAIG-UHFFFAOYSA-N
XLogP1.98
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[2-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669742
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668256
tert-butyl N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111670550
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
methyl 7-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111669553
methyl 6-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111669675
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670832
3-[2-[[N-[3-(3-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669074

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111670460) is N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(\NCCCNC(=O)c1cccs1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is LZMTTWIEMLDAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-22-21(24-12-6-11-23-19(27)18-9-5-14-29-18)25-13-10-16-7-4-8-17(15-16)20(28)26(2)3/h4-5,7-9,14-15H,6,10-13H2,1-3H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111670460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).