3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide

C21H28ClN3O2 — CID 18756389

IUPAC3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide
SMILESCCCN(C(=O)c1cc(Cl)cc(OC(CC)Nc2ccncc2)c1)C(C)C
InChIInChI=1S/C21H28ClN3O2/c1-5-11-25(15(3)4)21(26)16-12-17(22)14-19(13-16)27-20(6-2)24-18-7-9-23-10-8-18/h7-10,12-15,20H,5-6,11H2,1-4H3,(H,23,24)
InChIKeyHKXADLNPTUYNIE-UHFFFAOYSA-N
MW389.93 g/mol
LogP5.22
Rot. Bonds9

About 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide

3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide (PubChem CID 18756389) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide.

Molecular Properties

Compound Name3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide
PubChem CID18756389
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide
SMILESCCCN(C(=O)c1cc(Cl)cc(OC(CC)Nc2ccncc2)c1)C(C)C
InChIInChI=1S/C21H28ClN3O2/c1-5-11-25(15(3)4)21(26)16-12-17(22)14-19(13-16)27-20(6-2)24-18-7-9-23-10-8-18/h7-10,12-15,20H,5-6,11H2,1-4H3,(H,23,24)
InChIKeyHKXADLNPTUYNIE-UHFFFAOYSA-N
XLogP5.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide?
The IUPAC name of 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide (CID 18756389) is 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide.
What is the SMILES notation for 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide?
The canonical SMILES for 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide is CCCN(C(=O)c1cc(Cl)cc(OC(CC)Nc2ccncc2)c1)C(C)C.
What is the InChIKey of 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide?
The InChIKey is HKXADLNPTUYNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-5-11-25(15(3)4)21(26)16-12-17(22)14-19(13-16)27-20(6-2)24-18-7-9-23-10-8-18/h7-10,12-15,20H,5-6,11H2,1-4H3,(H,23,24).
What are the key properties of 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide?
3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide has a molecular weight of 389.93 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide is sourced from PubChem (CID 18756389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).