N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide

C19H35N3O2 — CID 142078577

IUPACN,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide
SMILESCCC.CCC(C)C(=O)NC.CNC(=O)C1=C(C)N=CC(C)C=C1
InChIInChI=1S/C10H14N2O.C6H13NO.C3H8/c1-7-4-5-9(10(13)11-3)8(2)12-6-7;1-4-5(2)6(8)7-3;1-3-2/h4-7H,1-3H3,(H,11,13);5H,4H2,1-3H3,(H,7,8);3H2,1-2H3
InChIKeyUTDNPVOXDSKZTL-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.48
Rot. Bonds3

About N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide

N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide (PubChem CID 142078577) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide.

Molecular Properties

Compound NameN,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide
PubChem CID142078577
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC NameN,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide
SMILESCCC.CCC(C)C(=O)NC.CNC(=O)C1=C(C)N=CC(C)C=C1
InChIInChI=1S/C10H14N2O.C6H13NO.C3H8/c1-7-4-5-9(10(13)11-3)8(2)12-6-7;1-4-5(2)6(8)7-3;1-3-2/h4-7H,1-3H3,(H,11,13);5H,4H2,1-3H3,(H,7,8);3H2,1-2H3
InChIKeyUTDNPVOXDSKZTL-UHFFFAOYSA-N
XLogP3.48
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide
CID 123513841
3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide
CID 123970515
ethane;(E)-2-ethyl-N,4-dimethyl-3-(prop-2-enylideneamino)pent-2-enamide
CID 178151413
N,3,7-trimethyl-3H-azepine-6-carboxamide
CID 142078578
(E)-2-ethyl-N,4-dimethyl-3-(prop-2-enylideneamino)pent-2-enamide
CID 178151414

Frequently Asked Questions

What is the IUPAC name of N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide?
The IUPAC name of N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide (CID 142078577) is N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide.
What is the SMILES notation for N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide?
The canonical SMILES for N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide is CCC.CCC(C)C(=O)NC.CNC(=O)C1=C(C)N=CC(C)C=C1.
What is the InChIKey of N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide?
The InChIKey is UTDNPVOXDSKZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O.C6H13NO.C3H8/c1-7-4-5-9(10(13)11-3)8(2)12-6-7;1-4-5(2)6(8)7-3;1-3-2/h4-7H,1-3H3,(H,11,13);5H,4H2,1-3H3,(H,7,8);3H2,1-2H3.
What are the key properties of N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide?
N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide has a molecular weight of 337.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide is sourced from PubChem (CID 142078577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).