tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C25H37N3O5 — CID 130373038

IUPACtert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1c#ccc(OCC2CCCCC2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O5/c1-24(2,3)32-22(29)27-21(28-23(30)33-25(4,5)6)26-16-19-13-10-14-20(15-19)31-17-18-11-8-7-9-12-18/h14-15,18H,7-9,11-12,16-17H2,1-6H3,(H2,26,27,28,29,30)
InChIKeyZUNLBHOECCKVJR-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 130373038) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID130373038
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nametert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1c#ccc(OCC2CCCCC2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O5/c1-24(2,3)32-22(29)27-21(28-23(30)33-25(4,5)6)26-16-19-13-10-14-20(15-19)31-17-18-11-8-7-9-12-18/h14-15,18H,7-9,11-12,16-17H2,1-6H3,(H2,26,27,28,29,30)
InChIKeyZUNLBHOECCKVJR-UHFFFAOYSA-N
XLogP5.15
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-(cyclohexylmethoxy)phenyl]-2-hydroxypropyl]carbamate
CID 58027630
tert-butyl N-[N'-[[4-[(5-deuterio-2,2-dimethyl-1,3-dioxan-5-yl)methoxy]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175749352
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate
CID 53330323
tert-butyl N-[(2-cyclohexylacetyl)amino]carbamate
CID 17369174
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate
CID 53330326
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 71513150
tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate
CID 11122462
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 130373038) is tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCc1c#ccc(OCC2CCCCC2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is ZUNLBHOECCKVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-24(2,3)32-22(29)27-21(28-23(30)33-25(4,5)6)26-16-19-13-10-14-20(15-19)31-17-18-11-8-7-9-12-18/h14-15,18H,7-9,11-12,16-17H2,1-6H3,(H2,26,27,28,29,30).
What are the key properties of tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-5-yn-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 130373038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).