tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H38IN5O4 — CID 110036784

IUPACtert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC1CCCCO1.I
InChIInChI=1S/C19H37N5O4.HI/c1-19(2,3)28-18(26)21-11-8-10-20-17(23-14-16(25)24(4)5)22-13-15-9-6-7-12-27-15;/h15H,6-14H2,1-5H3,(H,21,26)(H2,20,22,23);1H
InChIKeyDHLULAOGLCUJTR-UHFFFAOYSA-N
MW527.45 g/mol
LogP1.71
Rot. Bonds8

About tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 110036784) has the molecular formula C19H38IN5O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID110036784
Molecular FormulaC19H38IN5O4
Molecular Weight527.45 g/mol
Exact Mass527.20
IUPAC Nametert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC1CCCCO1.I
InChIInChI=1S/C19H37N5O4.HI/c1-19(2,3)28-18(26)21-11-8-10-20-17(23-14-16(25)24(4)5)22-13-15-9-6-7-12-27-15;/h15H,6-14H2,1-5H3,(H,21,26)(H2,20,22,23);1H
InChIKeyDHLULAOGLCUJTR-UHFFFAOYSA-N
XLogP1.71
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 51.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111654866
2-[[(hexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111897236
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(pentylamino)methylidene]amino]acetamide
CID 111538255
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]acetamide
CID 110046025
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(3-phenylpropylamino)methylidene]amino]acetamide
CID 111903609
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 119141513
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263
N,N-dimethyl-2-[[(2-methylpropylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 111777829
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide
CID 110040072
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 110036784) is tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is CN(C)C(=O)C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC1CCCCO1.I.
What is the InChIKey of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is DHLULAOGLCUJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O4.HI/c1-19(2,3)28-18(26)21-11-8-10-20-17(23-14-16(25)24(4)5)22-13-15-9-6-7-12-27-15;/h15H,6-14H2,1-5H3,(H,21,26)(H2,20,22,23);1H.
What are the key properties of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 110036784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).