butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide

C18H35N3 — CID 142961169

IUPACbutane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide
SMILESC=C(C)N/C(C)=N/C(C)=N/C1CCCCCC1.CCCC
InChIInChI=1S/C14H25N3.C4H10/c1-11(2)15-12(3)16-13(4)17-14-9-7-5-6-8-10-14;1-3-4-2/h14H,1,5-10H2,2-4H3,(H,15,16,17);3-4H2,1-2H3
InChIKeyYTXNXMQPNDRKEY-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.48
Rot. Bonds3

About butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide

butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide (PubChem CID 142961169) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide.

Molecular Properties

Compound Namebutane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide
PubChem CID142961169
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Namebutane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide
SMILESC=C(C)N/C(C)=N/C(C)=N/C1CCCCCC1.CCCC
InChIInChI=1S/C14H25N3.C4H10/c1-11(2)15-12(3)16-13(4)17-14-9-7-5-6-8-10-14;1-3-4-2/h14H,1,5-10H2,2-4H3,(H,15,16,17);3-4H2,1-2H3
InChIKeyYTXNXMQPNDRKEY-UHFFFAOYSA-N
XLogP5.48
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide?
The IUPAC name of butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide (CID 142961169) is butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide.
What is the SMILES notation for butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide?
The canonical SMILES for butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide is C=C(C)N/C(C)=N/C(C)=N/C1CCCCCC1.CCCC.
What is the InChIKey of butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide?
The InChIKey is YTXNXMQPNDRKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3.C4H10/c1-11(2)15-12(3)16-13(4)17-14-9-7-5-6-8-10-14;1-3-4-2/h14H,1,5-10H2,2-4H3,(H,15,16,17);3-4H2,1-2H3.
What are the key properties of butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide?
butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide has a molecular weight of 293.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N'-(N-cycloheptyl-C-methylcarbonimidoyl)-N-prop-1-en-2-ylethanimidamide is sourced from PubChem (CID 142961169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).