ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate

C21H30N4O5 — CID 4996073

IUPACethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)NNC(=O)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C21H30N4O5/c1-4-30-21(29)16-11-13-25(14-12-16)19(27)10-9-18(26)22-23-20(28)15-5-7-17(8-6-15)24(2)3/h5-8,16H,4,9-14H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyYIYPLYNBHOMBKV-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.10
Rot. Bonds7

About ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate

ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate (PubChem CID 4996073) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate
PubChem CID4996073
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nameethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)NNC(=O)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C21H30N4O5/c1-4-30-21(29)16-11-13-25(14-12-16)19(27)10-9-18(26)22-23-20(28)15-5-7-17(8-6-15)24(2)3/h5-8,16H,4,9-14H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyYIYPLYNBHOMBKV-UHFFFAOYSA-N
XLogP1.10
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 108562813
ethyl 4-[[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]amino]-4-oxobutanoate
CID 108567069
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
ethyl 1-(3-methoxypropanoyl)piperidine-4-carboxylate
CID 62590796
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
ethyl 1-[4-(dipropylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 44533421
ethyl 1-[4-oxo-4-(prop-2-enylamino)butanoyl]piperidine-4-carboxylate
CID 3687812
ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate
CID 782562
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 110676268
tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844071

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate (CID 4996073) is ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCC(=O)NNC(=O)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate?
The InChIKey is YIYPLYNBHOMBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-4-30-21(29)16-11-13-25(14-12-16)19(27)10-9-18(26)22-23-20(28)15-5-7-17(8-6-15)24(2)3/h5-8,16H,4,9-14H2,1-3H3,(H,22,26)(H,23,28).
What are the key properties of ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate?
ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 4996073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).