5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide

C14H21ClN4O — CID 107195878

IUPAC5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide
SMILESCCC1CN(c2c(Cl)cc(N)cc2C(N)=O)CCN1C
InChIInChI=1S/C14H21ClN4O/c1-3-10-8-19(5-4-18(10)2)13-11(14(17)20)6-9(16)7-12(13)15/h6-7,10H,3-5,8,16H2,1-2H3,(H2,17,20)
InChIKeyBFAVTTQYNCWCMQ-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.55
Rot. Bonds3

About 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide

5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide (PubChem CID 107195878) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide
PubChem CID107195878
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide
SMILESCCC1CN(c2c(Cl)cc(N)cc2C(N)=O)CCN1C
InChIInChI=1S/C14H21ClN4O/c1-3-10-8-19(5-4-18(10)2)13-11(14(17)20)6-9(16)7-12(13)15/h6-7,10H,3-5,8,16H2,1-2H3,(H2,17,20)
InChIKeyBFAVTTQYNCWCMQ-UHFFFAOYSA-N
XLogP1.55
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline
CID 106890416
5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide
CID 107196833
5-amino-3-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 107195794
5-amino-3-chloro-2-(3-hydroxypyrrolidin-1-yl)benzamide
CID 107195728
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
5-amino-3-chloro-2-(4-ethyl-4-methylpiperidin-1-yl)benzamide
CID 107195785
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide
CID 107194274
2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 55217516
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620501
methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
CID 63604074
5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 63604640
3-(3-ethyl-4-methylpiperazin-1-yl)-5-methylaniline
CID 112647790

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide (CID 107195878) is 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide is CCC1CN(c2c(Cl)cc(N)cc2C(N)=O)CCN1C.
What is the InChIKey of 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide?
The InChIKey is BFAVTTQYNCWCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-3-10-8-19(5-4-18(10)2)13-11(14(17)20)6-9(16)7-12(13)15/h6-7,10H,3-5,8,16H2,1-2H3,(H2,17,20).
What are the key properties of 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide?
5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide has a molecular weight of 296.80 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 107195878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).