tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate

C21H43N5O4 — CID 110046771

IUPACtert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate
SMILESCCCCC(CNC(=O)OC(C)(C)C)N/C(=N/CC(=O)N(C)C)NCCCOCC
InChIInChI=1S/C21H43N5O4/c1-8-10-12-17(15-24-20(28)30-21(3,4)5)25-19(22-13-11-14-29-9-2)23-16-18(27)26(6)7/h17H,8-16H2,1-7H3,(H,24,28)(H2,22,23,25)
InChIKeyMIPAPQJPZLHKTG-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.12
Rot. Bonds13

About tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate

tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate (PubChem CID 110046771) has the molecular formula C21H43N5O4 and a molecular weight of 429.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate
PubChem CID110046771
Molecular FormulaC21H43N5O4
Molecular Weight429.61 g/mol
Exact Mass429.33
IUPAC Nametert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate
SMILESCCCCC(CNC(=O)OC(C)(C)C)N/C(=N/CC(=O)N(C)C)NCCCOCC
InChIInChI=1S/C21H43N5O4/c1-8-10-12-17(15-24-20(28)30-21(3,4)5)25-19(22-13-11-14-29-9-2)23-16-18(27)26(6)7/h17H,8-16H2,1-7H3,(H,24,28)(H2,22,23,25)
InChIKeyMIPAPQJPZLHKTG-UHFFFAOYSA-N
XLogP2.12
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.12
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

2-[[(butan-2-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110945426
2-[[(4-ethoxybutylamino)-(2-ethylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363857
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[(3-ethoxypropylamino)-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111607598
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110035858
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111545662
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111247906
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate (CID 110046771) is tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate is CCCCC(CNC(=O)OC(C)(C)C)N/C(=N/CC(=O)N(C)C)NCCCOCC.
What is the InChIKey of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate?
The InChIKey is MIPAPQJPZLHKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O4/c1-8-10-12-17(15-24-20(28)30-21(3,4)5)25-19(22-13-11-14-29-9-2)23-16-18(27)26(6)7/h17H,8-16H2,1-7H3,(H,24,28)(H2,22,23,25).
What are the key properties of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate?
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate has a molecular weight of 429.61 g/mol, XLogP of 2.12, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate is sourced from PubChem (CID 110046771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).