N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide

C17H29N3 — CID 166823558

IUPACN-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide
SMILESCC/C=C(/N/C=N/C)N(C)CCC1=CC(C)=CC[C@@H]1C
InChIInChI=1S/C17H29N3/c1-6-7-17(19-13-18-4)20(5)11-10-16-12-14(2)8-9-15(16)3/h7-8,12-13,15H,6,9-11H2,1-5H3,(H,18,19)/b17-7-/t15-/m0/s1
InChIKeyYEMNJGIKOCKWES-ZRPUOXIQSA-N
MW275.44 g/mol
LogP3.72
Rot. Bonds7

About N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide

N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide (PubChem CID 166823558) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide
PubChem CID166823558
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide
SMILESCC/C=C(/N/C=N/C)N(C)CCC1=CC(C)=CC[C@@H]1C
InChIInChI=1S/C17H29N3/c1-6-7-17(19-13-18-4)20(5)11-10-16-12-14(2)8-9-15(16)3/h7-8,12-13,15H,6,9-11H2,1-5H3,(H,18,19)/b17-7-/t15-/m0/s1
InChIKeyYEMNJGIKOCKWES-ZRPUOXIQSA-N
XLogP3.72
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide?
The IUPAC name of N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide (CID 166823558) is N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide is CC/C=C(/N/C=N/C)N(C)CCC1=CC(C)=CC[C@@H]1C.
What is the InChIKey of N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide?
The InChIKey is YEMNJGIKOCKWES-ZRPUOXIQSA-N. The full InChI is InChI=1S/C17H29N3/c1-6-7-17(19-13-18-4)20(5)11-10-16-12-14(2)8-9-15(16)3/h7-8,12-13,15H,6,9-11H2,1-5H3,(H,18,19)/b17-7-/t15-/m0/s1.
What are the key properties of N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide?
N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide has a molecular weight of 275.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[2-[(6S)-3,6-dimethylcyclohexa-1,3-dien-1-yl]ethyl-methylamino]but-1-enyl]-N'-methylmethanimidamide is sourced from PubChem (CID 166823558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).