ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate

C14H27N3O3 — CID 61041311

IUPACethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCNC(C)C)CC1
InChIInChI=1S/C14H27N3O3/c1-4-20-14(19)17-10-8-16(9-11-17)13(18)6-5-7-15-12(2)3/h12,15H,4-11H2,1-3H3
InChIKeySYJCVQNQPQRWHW-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.07
Rot. Bonds6

About ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate

ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate (PubChem CID 61041311) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate
PubChem CID61041311
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nameethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCNC(C)C)CC1
InChIInChI=1S/C14H27N3O3/c1-4-20-14(19)17-10-8-16(9-11-17)13(18)6-5-7-15-12(2)3/h12,15H,4-11H2,1-3H3
InChIKeySYJCVQNQPQRWHW-UHFFFAOYSA-N
XLogP1.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60850574
4-(propan-2-ylamino)-1-thiomorpholin-4-ylbutan-1-one
CID 60851819
1-morpholin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 60649439
ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate
CID 108940832
N-[1-[4-(propan-2-ylamino)butanoyl]piperidin-4-yl]propanamide
CID 60947455
1-[4-(dimethylamino)piperidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 60849367
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
1-(4-tert-butylpiperidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 62086138
ethyl 4-[3-(1-phenylethylamino)propanoyl]piperazine-1-carboxylate
CID 109020253
4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 55215249
1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 63633329
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate (CID 61041311) is ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCNC(C)C)CC1.
What is the InChIKey of ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate?
The InChIKey is SYJCVQNQPQRWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-4-20-14(19)17-10-8-16(9-11-17)13(18)6-5-7-15-12(2)3/h12,15H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 61041311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).