(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide

C16H29N3O3 — CID 89273248

IUPAC(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESCCN(CC)C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C16H29N3O3/c1-7-19(8-2)16(22)13(5)9-14(12(3)4)18(6)15(21)10-17-11-20/h9,11-12,14H,7-8,10H2,1-6H3,(H,17,20)/b13-9+/t14-/m1/s1
InChIKeyZCBPNDDIUXOGPJ-KADHNRKRSA-N
MW311.43 g/mol
LogP1.03
Rot. Bonds9

About (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 89273248) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID89273248
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESCCN(CC)C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C16H29N3O3/c1-7-19(8-2)16(22)13(5)9-14(12(3)4)18(6)15(21)10-17-11-20/h9,11-12,14H,7-8,10H2,1-6H3,(H,17,20)/b13-9+/t14-/m1/s1
InChIKeyZCBPNDDIUXOGPJ-KADHNRKRSA-N
XLogP1.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (CID 89273248) is (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is CCN(CC)C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is ZCBPNDDIUXOGPJ-KADHNRKRSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-7-19(8-2)16(22)13(5)9-14(12(3)4)18(6)15(21)10-17-11-20/h9,11-12,14H,7-8,10H2,1-6H3,(H,17,20)/b13-9+/t14-/m1/s1.
What are the key properties of (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 311.43 g/mol, XLogP of 1.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 89273248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).