cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate

C16H23N3O2 — CID 178166255

IUPACcyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate
SMILESC/N=C/C(=C\N)C1CC(NC(=O)OCC2=CCCC=C2)C1
InChIInChI=1S/C16H23N3O2/c1-18-10-14(9-17)13-7-15(8-13)19-16(20)21-11-12-5-3-2-4-6-12/h3,5-6,9-10,13,15H,2,4,7-8,11,17H2,1H3,(H,19,20)/b14-9+,18-10+
InChIKeyGEACIEGJHPEAKD-FCJXZZIYSA-N
MW289.38 g/mol
LogP2.31
Rot. Bonds5

About cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate

cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate (PubChem CID 178166255) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate
PubChem CID178166255
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate
SMILESC/N=C/C(=C\N)C1CC(NC(=O)OCC2=CCCC=C2)C1
InChIInChI=1S/C16H23N3O2/c1-18-10-14(9-17)13-7-15(8-13)19-16(20)21-11-12-5-3-2-4-6-12/h3,5-6,9-10,13,15H,2,4,7-8,11,17H2,1H3,(H,19,20)/b14-9+,18-10+
InChIKeyGEACIEGJHPEAKD-FCJXZZIYSA-N
XLogP2.31
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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cyclopenta-1,4-dien-1-ylmethyl N-methylcarbamate
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CID 102080822
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cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate (CID 178166255) is cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate is C/N=C/C(=C\N)C1CC(NC(=O)OCC2=CCCC=C2)C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate?
The InChIKey is GEACIEGJHPEAKD-FCJXZZIYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-10-14(9-17)13-7-15(8-13)19-16(20)21-11-12-5-3-2-4-6-12/h3,5-6,9-10,13,15H,2,4,7-8,11,17H2,1H3,(H,19,20)/b14-9+,18-10+.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate?
cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate is sourced from PubChem (CID 178166255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).