N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide

C20H36IN5OS — CID 111323475

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C20H35N5OS.HI/c1-15-8-10-25(11-9-15)16(17-7-6-12-27-17)13-22-19(21-5)23-14-18(26)24-20(2,3)4;/h6-7,12,15-16H,8-11,13-14H2,1-5H3,(H,24,26)(H2,21,22,23);1H
InChIKeyNHRQDZVXOKGWQT-UHFFFAOYSA-N
MW521.51 g/mol
LogP3.22
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111323475) has the molecular formula C20H36IN5OS and a molecular weight of 521.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111323475
Molecular FormulaC20H36IN5OS
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C20H35N5OS.HI/c1-15-8-10-25(11-9-15)16(17-7-6-12-27-17)13-22-19(21-5)23-14-18(26)24-20(2,3)4;/h6-7,12,15-16H,8-11,13-14H2,1-5H3,(H,24,26)(H2,21,22,23);1H
InChIKeyNHRQDZVXOKGWQT-UHFFFAOYSA-N
XLogP3.22
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111323250
N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111323291
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111323370
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-prop-2-ynylguanidine
CID 111323372
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257937
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111635027
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]propanamide
CID 111323396
N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111012024
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111323441

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111323475) is N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(c1cccs1)N1CCC(C)CC1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is NHRQDZVXOKGWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS.HI/c1-15-8-10-25(11-9-15)16(17-7-6-12-27-17)13-22-19(21-5)23-14-18(26)24-20(2,3)4;/h6-7,12,15-16H,8-11,13-14H2,1-5H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 521.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111323475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).