tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide

C23H38IN5O3 — CID 110045390

IUPACtert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccc(NC(=O)OC(C)(C)C)cc1)NC1CCCC1.I
InChIInChI=1S/C23H37N5O3.HI/c1-23(2,3)31-22(30)27-19-12-10-17(11-13-19)14-15-24-21(25-16-20(29)28(4)5)26-18-8-6-7-9-18;/h10-13,18H,6-9,14-16H2,1-5H3,(H,27,30)(H2,24,25,26);1H
InChIKeyQFURVPVLFSTQDY-UHFFFAOYSA-N
MW559.49 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide

tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide (PubChem CID 110045390) has the molecular formula C23H38IN5O3 and a molecular weight of 559.49 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide
PubChem CID110045390
Molecular FormulaC23H38IN5O3
Molecular Weight559.49 g/mol
Exact Mass559.20
IUPAC Nametert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccc(NC(=O)OC(C)(C)C)cc1)NC1CCCC1.I
InChIInChI=1S/C23H37N5O3.HI/c1-23(2,3)31-22(30)27-19-12-10-17(11-13-19)14-15-24-21(25-16-20(29)28(4)5)26-18-8-6-7-9-18;/h10-13,18H,6-9,14-16H2,1-5H3,(H,27,30)(H2,24,25,26);1H
InChIKeyQFURVPVLFSTQDY-UHFFFAOYSA-N
XLogP3.76
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.76
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'}

Analyze tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide with MolForge

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Related Compounds

2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110040589
2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110042616
2-[[[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047575
2-[[(cyclopentylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841832
N,N-dimethyl-2-[[[(3-methylcyclohexyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110039543
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365010
3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634031
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036418
2-[[(cyclohexylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110958733
2-[[[2-(4-fluorophenyl)ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide (CID 110045390) is tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccc(NC(=O)OC(C)(C)C)cc1)NC1CCCC1.I.
What is the InChIKey of tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide?
The InChIKey is QFURVPVLFSTQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3.HI/c1-23(2,3)31-22(30)27-19-12-10-17(11-13-19)14-15-24-21(25-16-20(29)28(4)5)26-18-8-6-7-9-18;/h10-13,18H,6-9,14-16H2,1-5H3,(H,27,30)(H2,24,25,26);1H.
What are the key properties of tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide?
tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 110045390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).