tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C20H34IN5O3S — CID 110034368

IUPACtert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCc1cccs1)NCC(NC(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C20H33N5O3S.HI/c1-20(2,3)28-19(27)24-16(14-8-9-14)12-22-18(23-13-17(26)25(4)5)21-11-15-7-6-10-29-15;/h6-7,10,14,16H,8-9,11-13H2,1-5H3,(H,24,27)(H2,21,22,23);1H
InChIKeyMZSLZZHJUYYOQZ-UHFFFAOYSA-N
MW551.50 g/mol
LogP2.79
Rot. Bonds8

About tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 110034368) has the molecular formula C20H34IN5O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID110034368
Molecular FormulaC20H34IN5O3S
Molecular Weight551.50 g/mol
Exact Mass551.14
IUPAC Nametert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCc1cccs1)NCC(NC(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C20H33N5O3S.HI/c1-20(2,3)28-19(27)24-16(14-8-9-14)12-22-18(23-13-17(26)25(4)5)21-11-15-7-6-10-29-15;/h6-7,10,14,16H,8-9,11-13H2,1-5H3,(H,24,27)(H2,21,22,23);1H
InChIKeyMZSLZZHJUYYOQZ-UHFFFAOYSA-N
XLogP2.79
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[(1-cyclopropyl-2-methoxyethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048733
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110035858
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110036804
tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110051281
2-[[(3-cyclopentylpropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364231
tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 110050192
N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111620271
N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110033680
2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364482
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 110034368) is tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CN(C)C(=O)C/N=C(/NCc1cccs1)NCC(NC(=O)OC(C)(C)C)C1CC1.I.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is MZSLZZHJUYYOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3S.HI/c1-20(2,3)28-19(27)24-16(14-8-9-14)12-22-18(23-13-17(26)25(4)5)21-11-15-7-6-10-29-15;/h6-7,10,14,16H,8-9,11-13H2,1-5H3,(H,24,27)(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 551.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 110034368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).