5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one

C18H35N3O2 — CID 142816185

IUPAC5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one
SMILESC=CNC(C/C(CN(C)CCC(CC)C(C)=O)=N/C)OC(C)C
InChIInChI=1S/C18H35N3O2/c1-8-16(15(5)22)10-11-21(7)13-17(19-6)12-18(20-9-2)23-14(3)4/h9,14,16,18,20H,2,8,10-13H2,1,3-7H3/b19-17-
InChIKeySZQRKFCRABCXFY-ZPHPHTNESA-N
MW325.50 g/mol
LogP2.87
Rot. Bonds13

About 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one

5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one (PubChem CID 142816185) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one.

Molecular Properties

Compound Name5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one
PubChem CID142816185
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one
SMILESC=CNC(C/C(CN(C)CCC(CC)C(C)=O)=N/C)OC(C)C
InChIInChI=1S/C18H35N3O2/c1-8-16(15(5)22)10-11-21(7)13-17(19-6)12-18(20-9-2)23-14(3)4/h9,14,16,18,20H,2,8,10-13H2,1,3-7H3/b19-17-
InChIKeySZQRKFCRABCXFY-ZPHPHTNESA-N
XLogP2.87
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one?
The IUPAC name of 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one (CID 142816185) is 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one.
What is the SMILES notation for 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one?
The canonical SMILES for 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one is C=CNC(C/C(CN(C)CCC(CC)C(C)=O)=N/C)OC(C)C.
What is the InChIKey of 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one?
The InChIKey is SZQRKFCRABCXFY-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H35N3O2/c1-8-16(15(5)22)10-11-21(7)13-17(19-6)12-18(20-9-2)23-14(3)4/h9,14,16,18,20H,2,8,10-13H2,1,3-7H3/b19-17-.
What are the key properties of 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one?
5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one has a molecular weight of 325.50 g/mol, XLogP of 2.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(ethenylamino)-2-methylimino-4-propan-2-yloxybutyl]-methylamino]-3-ethylpentan-2-one is sourced from PubChem (CID 142816185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).