ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate

C21H34N4O3 — CID 109029114

IUPACethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2ccc(N(CC)CC)cc2C)CC1
InChIInChI=1S/C21H34N4O3/c1-5-23(6-2)18-8-9-19(17(4)16-18)22-11-10-20(26)24-12-14-25(15-13-24)21(27)28-7-3/h8-9,16,22H,5-7,10-15H2,1-4H3
InChIKeyVBTMNCXFHUIQET-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.94
Rot. Bonds8

About ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate (PubChem CID 109029114) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate
PubChem CID109029114
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nameethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2ccc(N(CC)CC)cc2C)CC1
InChIInChI=1S/C21H34N4O3/c1-5-23(6-2)18-8-9-19(17(4)16-18)22-11-10-20(26)24-12-14-25(15-13-24)21(27)28-7-3/h8-9,16,22H,5-7,10-15H2,1-4H3
InChIKeyVBTMNCXFHUIQET-UHFFFAOYSA-N
XLogP2.94
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
3-[4-(diethylamino)-2-methylanilino]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 109032703
ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
N-tert-butyl-3-[4-(diethylamino)-2-methylanilino]propanamide
CID 109031413
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
2-[4-(diethylamino)-2-methylanilino]ethanol
CID 67897103
N-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylanilino]propanamide
CID 109038169
3-[4-(diethylamino)-2-methylanilino]-N-(2,3-dimethylphenyl)propanamide
CID 109036004
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
CID 109029083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate (CID 109029114) is ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNc2ccc(N(CC)CC)cc2C)CC1.
What is the InChIKey of ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate?
The InChIKey is VBTMNCXFHUIQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-5-23(6-2)18-8-9-19(17(4)16-18)22-11-10-20(26)24-12-14-25(15-13-24)21(27)28-7-3/h8-9,16,22H,5-7,10-15H2,1-4H3.
What are the key properties of ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).