butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one

C38H68N4O3 — CID 171811517

IUPACbutane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one
SMILESCC(C)=O.CC1CCC(N2CCOc3ccccc32)CC1.CCCC.CCCC.[H]/N=C(/C=C(\C=N\[H])N(CCC)CCC)C(C)=O
InChIInChI=1S/C15H21NO.C12H21N3O.2C4H10.C3H6O/c1-12-6-8-13(9-7-12)16-10-11-17-15-5-3-2-4-14(15)16;1-4-6-15(7-5-2)11(9-13)8-12(14)10(3)16;2*1-3-4-2;1-3(2)4/h2-5,12-13H,6-11H2,1H3;8-9,13-14H,4-7H2,1-3H3;2*3-4H2,1-2H3;1-2H3/b;11-8+,13-9+,14-12-;;;
InChIKeyJMXZFQSMGQXIQF-KJYGGMRXSA-N
MW628.99 g/mol
LogP9.92
Rot. Bonds11

About butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one

butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one (PubChem CID 171811517) has the molecular formula C38H68N4O3 and a molecular weight of 628.99 g/mol. Its IUPAC name is butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one.

Molecular Properties

Compound Namebutane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one
PubChem CID171811517
Molecular FormulaC38H68N4O3
Molecular Weight628.99 g/mol
Exact Mass628.53
IUPAC Namebutane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one
SMILESCC(C)=O.CC1CCC(N2CCOc3ccccc32)CC1.CCCC.CCCC.[H]/N=C(/C=C(\C=N\[H])N(CCC)CCC)C(C)=O
InChIInChI=1S/C15H21NO.C12H21N3O.2C4H10.C3H6O/c1-12-6-8-13(9-7-12)16-10-11-17-15-5-3-2-4-14(15)16;1-4-6-15(7-5-2)11(9-13)8-12(14)10(3)16;2*1-3-4-2;1-3(2)4/h2-5,12-13H,6-11H2,1H3;8-9,13-14H,4-7H2,1-3H3;2*3-4H2,1-2H3;1-2H3/b;11-8+,13-9+,14-12-;;;
InChIKeyJMXZFQSMGQXIQF-KJYGGMRXSA-N
XLogP9.92
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.99
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one?
The IUPAC name of butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one (CID 171811517) is butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one.
What is the SMILES notation for butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one?
The canonical SMILES for butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one is CC(C)=O.CC1CCC(N2CCOc3ccccc32)CC1.CCCC.CCCC.[H]/N=C(/C=C(\C=N\[H])N(CCC)CCC)C(C)=O.
What is the InChIKey of butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one?
The InChIKey is JMXZFQSMGQXIQF-KJYGGMRXSA-N. The full InChI is InChI=1S/C15H21NO.C12H21N3O.2C4H10.C3H6O/c1-12-6-8-13(9-7-12)16-10-11-17-15-5-3-2-4-14(15)16;1-4-6-15(7-5-2)11(9-13)8-12(14)10(3)16;2*1-3-4-2;1-3(2)4/h2-5,12-13H,6-11H2,1H3;8-9,13-14H,4-7H2,1-3H3;2*3-4H2,1-2H3;1-2H3/b;11-8+,13-9+,14-12-;;;.
What are the key properties of butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one?
butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one has a molecular weight of 628.99 g/mol, XLogP of 9.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one is sourced from PubChem (CID 171811517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).