4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide

C21H30ClN5O2 — CID 54575168

IUPAC4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnc2C)CC1
InChIInChI=1S/C21H30ClN5O2/c1-15-24-6-11-27(15)8-3-7-26-9-4-16(5-10-26)14-25-21(28)17-12-18(22)19(23)13-20(17)29-2/h6,11-13,16H,3-5,7-10,14,23H2,1-2H3,(H,25,28)
InChIKeyUADHNYVTEMZKEG-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.97
Rot. Bonds8

About 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide (PubChem CID 54575168) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
PubChem CID54575168
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnc2C)CC1
InChIInChI=1S/C21H30ClN5O2/c1-15-24-6-11-27(15)8-3-7-26-9-4-16(5-10-26)14-25-21(28)17-12-18(22)19(23)13-20(17)29-2/h6,11-13,16H,3-5,7-10,14,23H2,1-2H3,(H,25,28)
InChIKeyUADHNYVTEMZKEG-UHFFFAOYSA-N
XLogP2.97
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide (CID 54575168) is 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnc2C)CC1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is UADHNYVTEMZKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2/c1-15-24-6-11-27(15)8-3-7-26-9-4-16(5-10-26)14-25-21(28)17-12-18(22)19(23)13-20(17)29-2/h6,11-13,16H,3-5,7-10,14,23H2,1-2H3,(H,25,28).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 419.96 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 54575168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).