acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide

C22H32N2O5 — CID 155584061

IUPACacetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide
SMILESC#C.CNN(C)C(=O)c1ccc(OCCCCC=O)cc1C.O=CCCCC=O
InChIInChI=1S/C15H22N2O3.C5H8O2.C2H2/c1-12-11-13(20-10-6-4-5-9-18)7-8-14(12)15(19)17(3)16-2;6-4-2-1-3-5-7;1-2/h7-9,11,16H,4-6,10H2,1-3H3;4-5H,1-3H2;1-2H
InChIKeyDRJFNBVFKKSGPN-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.75
Rot. Bonds12

About acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide

acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide (PubChem CID 155584061) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide.

Molecular Properties

Compound Nameacetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide
PubChem CID155584061
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nameacetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide
SMILESC#C.CNN(C)C(=O)c1ccc(OCCCCC=O)cc1C.O=CCCCC=O
InChIInChI=1S/C15H22N2O3.C5H8O2.C2H2/c1-12-11-13(20-10-6-4-5-9-18)7-8-14(12)15(19)17(3)16-2;6-4-2-1-3-5-7;1-2/h7-9,11,16H,4-6,10H2,1-3H3;4-5H,1-3H2;1-2H
InChIKeyDRJFNBVFKKSGPN-UHFFFAOYSA-N
XLogP2.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,5-trimethylphenoxy)butanal
CID 142001168
4-(3-oxopropoxy)phthalic acid
CID 57222594
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
4-(3-chloropropoxy)-2-methylbenzamide
CID 68504171
4-dec-3-enoxy-2-methylbenzoic acid
CID 70010331
2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid
CID 156711601
1-[4-(3-bromopropoxy)-2-methylphenyl]ethanone
CID 11777949
3-oxopropyl 2,4-dimethylbenzoate
CID 175056992
2-amino-4-(3-oxopropoxy)benzamide
CID 142889118
2-formyl-4-[5-(4-hydroxybutoxy)pentoxy]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 142365374
2-methyl-4-propoxybenzoyl chloride
CID 82631959
(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
CID 91260263

Frequently Asked Questions

What is the IUPAC name of acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide?
The IUPAC name of acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide (CID 155584061) is acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide.
What is the SMILES notation for acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide?
The canonical SMILES for acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide is C#C.CNN(C)C(=O)c1ccc(OCCCCC=O)cc1C.O=CCCCC=O.
What is the InChIKey of acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide?
The InChIKey is DRJFNBVFKKSGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.C5H8O2.C2H2/c1-12-11-13(20-10-6-4-5-9-18)7-8-14(12)15(19)17(3)16-2;6-4-2-1-3-5-7;1-2/h7-9,11,16H,4-6,10H2,1-3H3;4-5H,1-3H2;1-2H.
What are the key properties of acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide?
acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide has a molecular weight of 404.51 g/mol, XLogP of 2.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide is sourced from PubChem (CID 155584061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).