N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide

C10H16ClN3O3 — CID 55215582

IUPACN-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide
SMILESCCC1C(=O)NCCN1C(=O)NC(=O)C(C)Cl
InChIInChI=1S/C10H16ClN3O3/c1-3-7-9(16)12-4-5-14(7)10(17)13-8(15)6(2)11/h6-7H,3-5H2,1-2H3,(H,12,16)(H,13,15,17)
InChIKeyYJACBQQIUJOKCV-UHFFFAOYSA-N
MW261.71 g/mol
LogP0.06
Rot. Bonds2

About N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide

N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide (PubChem CID 55215582) has the molecular formula C10H16ClN3O3 and a molecular weight of 261.71 g/mol. Its IUPAC name is N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide
PubChem CID55215582
Molecular FormulaC10H16ClN3O3
Molecular Weight261.71 g/mol
Exact Mass261.09
IUPAC NameN-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide
SMILESCCC1C(=O)NCCN1C(=O)NC(=O)C(C)Cl
InChIInChI=1S/C10H16ClN3O3/c1-3-7-9(16)12-4-5-14(7)10(17)13-8(15)6(2)11/h6-7H,3-5H2,1-2H3,(H,12,16)(H,13,15,17)
InChIKeyYJACBQQIUJOKCV-UHFFFAOYSA-N
XLogP0.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 77000526
4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobutanoic acid
CID 63605268
4-(2-bromopropanoyl)-3-ethylpiperazin-2-one
CID 107905248
3-ethyl-4-(3-methyl-2-propan-2-ylbutanoyl)piperazin-2-one
CID 114282285
3-ethyl-4-[2-(propan-2-ylamino)acetyl]piperazin-2-one
CID 63602812
4-[2-(butan-2-ylamino)acetyl]-3-ethylpiperazin-2-one
CID 63600887
(2R)-2-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 107566992
3-ethyl-4-(3-methylpentanoyl)piperazin-2-one
CID 114875520
(2S)-2-amino-N-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962479
4-(4-amino-3-methylbutanoyl)-3-ethylpiperazin-2-one
CID 81080644
(2S)-N-(2,2-diphenylpropyl)-2-ethyl-3-oxopiperazine-1-carboxamide
CID 125435737
2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
CID 115617005

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide (CID 55215582) is N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide is CCC1C(=O)NCCN1C(=O)NC(=O)C(C)Cl.
What is the InChIKey of N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide?
The InChIKey is YJACBQQIUJOKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O3/c1-3-7-9(16)12-4-5-14(7)10(17)13-8(15)6(2)11/h6-7H,3-5H2,1-2H3,(H,12,16)(H,13,15,17).
What are the key properties of N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide?
N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide has a molecular weight of 261.71 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 55215582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).