N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C18H30N4O3S — CID 111647918

IUPACN-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1cccs1)NCCCOCC1CCOC1
InChIInChI=1S/C18H30N4O3S/c1-19-18(22-9-4-10-24-13-15-6-11-25-14-15)21-8-3-7-20-17(23)16-5-2-12-26-16/h2,5,12,15H,3-4,6-11,13-14H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyILGCCOGOEVVZSF-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.48
Rot. Bonds11

About N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111647918) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111647918
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC NameN-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1cccs1)NCCCOCC1CCOC1
InChIInChI=1S/C18H30N4O3S/c1-19-18(22-9-4-10-24-13-15-6-11-25-14-15)21-8-3-7-20-17(23)16-5-2-12-26-16/h2,5,12,15H,3-4,6-11,13-14H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyILGCCOGOEVVZSF-UHFFFAOYSA-N
XLogP1.48
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111644435
N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110941288
N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111946593
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide
CID 111647066
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111648232
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111648231
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111646194
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645104

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111647918) is N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(/NCCCNC(=O)c1cccs1)NCCCOCC1CCOC1.
What is the InChIKey of N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is ILGCCOGOEVVZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-19-18(22-9-4-10-24-13-15-6-11-25-14-15)21-8-3-7-20-17(23)16-5-2-12-26-16/h2,5,12,15H,3-4,6-11,13-14H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111647918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).