4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide

C21H26ClN3O2 — CID 100685171

IUPAC4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide
SMILESC[C@@H](NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C21H26ClN3O2/c1-14(18-10-9-17(22)13-24-18)25-19(26)11-12-23-20(27)15-5-7-16(8-6-15)21(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,27)(H,25,26)/t14-/m1/s1
InChIKeyIUOQNVIDSKXKPC-CQSZACIVSA-N
MW387.91 g/mol
LogP4.03
Rot. Bonds6

About 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide (PubChem CID 100685171) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide
PubChem CID100685171
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide
SMILESC[C@@H](NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C21H26ClN3O2/c1-14(18-10-9-17(22)13-24-18)25-19(26)11-12-23-20(27)15-5-7-16(8-6-15)21(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,27)(H,25,26)/t14-/m1/s1
InChIKeyIUOQNVIDSKXKPC-CQSZACIVSA-N
XLogP4.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide (CID 100685171) is 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide is C[C@@H](NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Cl)cn1.
What is the InChIKey of 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide?
The InChIKey is IUOQNVIDSKXKPC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-14(18-10-9-17(22)13-24-18)25-19(26)11-12-23-20(27)15-5-7-16(8-6-15)21(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,27)(H,25,26)/t14-/m1/s1.
What are the key properties of 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide has a molecular weight of 387.91 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 100685171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).