N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide

C16H29N3 — CID 142023123

IUPACN-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide
SMILESC=C(NCC1CCCCC1)/C(C)=C(\C)N/C(C)=N/C
InChIInChI=1S/C16H29N3/c1-12(14(3)19-15(4)17-5)13(2)18-11-16-9-7-6-8-10-16/h16,18H,2,6-11H2,1,3-5H3,(H,17,19)/b14-12+
InChIKeyJQLFAFXGRLJTCF-WYMLVPIESA-N
MW263.43 g/mol
LogP3.60
Rot. Bonds5

About N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide

N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide (PubChem CID 142023123) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide
PubChem CID142023123
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC NameN-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide
SMILESC=C(NCC1CCCCC1)/C(C)=C(\C)N/C(C)=N/C
InChIInChI=1S/C16H29N3/c1-12(14(3)19-15(4)17-5)13(2)18-11-16-9-7-6-8-10-16/h16,18H,2,6-11H2,1,3-5H3,(H,17,19)/b14-12+
InChIKeyJQLFAFXGRLJTCF-WYMLVPIESA-N
XLogP3.60
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide?
The IUPAC name of N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide (CID 142023123) is N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide.
What is the SMILES notation for N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide?
The canonical SMILES for N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide is C=C(NCC1CCCCC1)/C(C)=C(\C)N/C(C)=N/C.
What is the InChIKey of N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide?
The InChIKey is JQLFAFXGRLJTCF-WYMLVPIESA-N. The full InChI is InChI=1S/C16H29N3/c1-12(14(3)19-15(4)17-5)13(2)18-11-16-9-7-6-8-10-16/h16,18H,2,6-11H2,1,3-5H3,(H,17,19)/b14-12+.
What are the key properties of N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide?
N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide has a molecular weight of 263.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide is sourced from PubChem (CID 142023123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).