tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C18H31N3O4 — CID 11824372

IUPACtert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESC=CCC(CC=C)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O4/c1-9-11-13(12-10-2)21(16(23)25-18(6,7)8)14(19)20-15(22)24-17(3,4)5/h9-10,13H,1-2,11-12H2,3-8H3,(H2,19,20,22)
InChIKeyGFRVAQDYMMFSED-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 11824372) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID11824372
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nametert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESC=CCC(CC=C)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O4/c1-9-11-13(12-10-2)21(16(23)25-18(6,7)8)14(19)20-15(22)24-17(3,4)5/h9-10,13H,1-2,11-12H2,3-8H3,(H2,19,20,22)
InChIKeyGFRVAQDYMMFSED-UHFFFAOYSA-N
XLogP3.99
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 25185789
tert-butyl N-hydroxy-N-[(2S)-1-hydroxypent-4-en-2-yl]carbamate
CID 162406608
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
CID 72647061
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
tert-butyl N-hepta-1,6-dien-4-yl-N-(2-trimethylsilylethylsulfonyl)carbamate
CID 10045024
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508
tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
CID 156518979
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate
CID 25185507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 11824372) is tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is C=CCC(CC=C)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is GFRVAQDYMMFSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-9-11-13(12-10-2)21(16(23)25-18(6,7)8)14(19)20-15(22)24-17(3,4)5/h9-10,13H,1-2,11-12H2,3-8H3,(H2,19,20,22).
What are the key properties of tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 353.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 11824372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).