tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C17H33N3O5 — CID 141206098

IUPACtert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O5/c1-16(2,3)24-14(22)19-13(18)20(11-9-7-8-10-12-21)15(23)25-17(4,5)6/h21H,7-12H2,1-6H3,(H2,18,19,22)
InChIKeyDPWBJYRGCREECC-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 141206098) has the molecular formula C17H33N3O5 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID141206098
Molecular FormulaC17H33N3O5
Molecular Weight359.47 g/mol
Exact Mass359.24
IUPAC Nametert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O5/c1-16(2,3)24-14(22)19-13(18)20(11-9-7-8-10-12-21)15(23)25-17(4,5)6/h21H,7-12H2,1-6H3,(H2,18,19,22)
InChIKeyDPWBJYRGCREECC-UHFFFAOYSA-N
XLogP3.24
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328405
tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177419932
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139533782
tert-butyl N-[(2-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177409125
[N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173312349
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173372463
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866
tert-butyl N-cyclopentyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175729412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 141206098) is tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is DPWBJYRGCREECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O5/c1-16(2,3)24-14(22)19-13(18)20(11-9-7-8-10-12-21)15(23)25-17(4,5)6/h21H,7-12H2,1-6H3,(H2,18,19,22).
What are the key properties of tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 359.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 141206098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).