ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate

C17H32N4O4 — CID 113117857

IUPACethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN(CCCN(C)C)C(C)=O)CC1
InChIInChI=1S/C17H32N4O4/c1-5-25-17(24)21-13-11-20(12-14-21)16(23)7-10-19(15(2)22)9-6-8-18(3)4/h5-14H2,1-4H3
InChIKeyGVLRDYMQAJUPKI-UHFFFAOYSA-N
MW356.47 g/mol
LogP0.48
Rot. Bonds8

About ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 113117857) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate
PubChem CID113117857
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Nameethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN(CCCN(C)C)C(C)=O)CC1
InChIInChI=1S/C17H32N4O4/c1-5-25-17(24)21-13-11-20(12-14-21)16(23)7-10-19(15(2)22)9-6-8-18(3)4/h5-14H2,1-4H3
InChIKeyGVLRDYMQAJUPKI-UHFFFAOYSA-N
XLogP0.48
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[acetyl(pentyl)amino]acetyl]piperazine-1-carboxylate
CID 113166709
N-[2-(dimethylamino)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113117464
ethyl 4-[acetyl-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122126
N-[3-(dimethylamino)propyl]-N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113117863
N-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113117459
ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
CID 113136690
1-(4-acetylpiperazin-1-yl)-3-(dimethylamino)propan-1-one
CID 110603330
3-[acetyl-[3-(dimethylamino)propyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113117818
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoyl]piperazine-1-carboxylate
CID 113125387
N-[3-(dimethylamino)propyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113160775
ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate
CID 61041311

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate (CID 113117857) is ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCN(CCCN(C)C)C(C)=O)CC1.
What is the InChIKey of ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is GVLRDYMQAJUPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-5-25-17(24)21-13-11-20(12-14-21)16(23)7-10-19(15(2)22)9-6-8-18(3)4/h5-14H2,1-4H3.
What are the key properties of ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 0.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 113117857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).