5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline

C14H21ClN4 — CID 121325854

IUPAC5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline
SMILES[H]/N=C/c1c(NC)cc(Cl)cc1N1CCNC(C)(C)C1
InChIInChI=1S/C14H21ClN4/c1-14(2)9-19(5-4-18-14)13-7-10(15)6-12(17-3)11(13)8-16/h6-8,16-18H,4-5,9H2,1-3H3/b16-8+
InChIKeyQHKOWXNMDBUIRD-LZYBPNLTSA-N
MW280.80 g/mol
LogP2.57
Rot. Bonds3

About 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline

5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline (PubChem CID 121325854) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline.

Molecular Properties

Compound Name5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline
PubChem CID121325854
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline
SMILES[H]/N=C/c1c(NC)cc(Cl)cc1N1CCNC(C)(C)C1
InChIInChI=1S/C14H21ClN4/c1-14(2)9-19(5-4-18-14)13-7-10(15)6-12(17-3)11(13)8-16/h6-8,16-18H,4-5,9H2,1-3H3/b16-8+
InChIKeyQHKOWXNMDBUIRD-LZYBPNLTSA-N
XLogP2.57
TPSA51.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline?
The IUPAC name of 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline (CID 121325854) is 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline.
What is the SMILES notation for 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline?
The canonical SMILES for 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline is [H]/N=C/c1c(NC)cc(Cl)cc1N1CCNC(C)(C)C1.
What is the InChIKey of 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline?
The InChIKey is QHKOWXNMDBUIRD-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-14(2)9-19(5-4-18-14)13-7-10(15)6-12(17-3)11(13)8-16/h6-8,16-18H,4-5,9H2,1-3H3/b16-8+.
What are the key properties of 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline?
5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline has a molecular weight of 280.80 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,3-dimethylpiperazin-1-yl)-2-methanimidoyl-N-methylaniline is sourced from PubChem (CID 121325854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).