N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide

C14H18ClN5O4 — CID 71857133

IUPACN-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide
SMILESCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18ClN5O4/c1-16-13(21)9-18-4-6-19(7-5-18)14(22)17-10-2-3-11(15)12(8-10)20(23)24/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,17,22)
InChIKeyDNKBKJMBJRWHNJ-UHFFFAOYSA-N
MW355.78 g/mol
LogP1.14
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide

N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 71857133) has the molecular formula C14H18ClN5O4 and a molecular weight of 355.78 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide
PubChem CID71857133
Molecular FormulaC14H18ClN5O4
Molecular Weight355.78 g/mol
Exact Mass355.10
IUPAC NameN-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide
SMILESCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18ClN5O4/c1-16-13(21)9-18-4-6-19(7-5-18)14(22)17-10-2-3-11(15)12(8-10)20(23)24/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,17,22)
InChIKeyDNKBKJMBJRWHNJ-UHFFFAOYSA-N
XLogP1.14
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-nitrophenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498242
(3R,5R)-N-(4-chloro-3-nitrophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 27493583
N-[3-(3-chlorophenyl)phenyl]-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 74237755
N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200427
N-(4-chloro-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 3128753
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide
CID 71907716
N-(3,4-dichlorophenyl)-4-[2-(2-methylpropylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 17486743
2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 124743554
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide (CID 71857133) is N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide is CNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide?
The InChIKey is DNKBKJMBJRWHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O4/c1-16-13(21)9-18-4-6-19(7-5-18)14(22)17-10-2-3-11(15)12(8-10)20(23)24/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,17,22).
What are the key properties of N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide?
N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 355.78 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 71857133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).