2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

C27H29ClN4O4 — CID 140532381

IUPAC2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
SMILESCCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)Nc1ccc3c(c1)OCCO3)CCCC2
InChIInChI=1S/C27H29ClN4O4/c1-2-3-12-32(27(34)18-7-6-8-19(28)16-18)25-24(31-13-5-4-9-23(31)30-25)26(33)29-20-10-11-21-22(17-20)36-15-14-35-21/h6-8,10-11,16-17H,2-5,9,12-15H2,1H3,(H,29,33)
InChIKeyKJOKQGUVGMYNAT-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.34
Rot. Bonds7

About 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 140532381) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
PubChem CID140532381
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Name2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
SMILESCCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)Nc1ccc3c(c1)OCCO3)CCCC2
InChIInChI=1S/C27H29ClN4O4/c1-2-3-12-32(27(34)18-7-6-8-19(28)16-18)25-24(31-13-5-4-9-23(31)30-25)26(33)29-20-10-11-21-22(17-20)36-15-14-35-21/h6-8,10-11,16-17H,2-5,9,12-15H2,1H3,(H,29,33)
InChIKeyKJOKQGUVGMYNAT-UHFFFAOYSA-N
XLogP5.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11956515
N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
CID 57465120
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N-[3-[4-(1-amino-3-methyl-1-oxobutan-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]-N-butyl-3,4-difluorobenzamide
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CID 777312
3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide (CID 140532381) is 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide is CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)Nc1ccc3c(c1)OCCO3)CCCC2.
What is the InChIKey of 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is KJOKQGUVGMYNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-2-3-12-32(27(34)18-7-6-8-19(28)16-18)25-24(31-13-5-4-9-23(31)30-25)26(33)29-20-10-11-21-22(17-20)36-15-14-35-21/h6-8,10-11,16-17H,2-5,9,12-15H2,1H3,(H,29,33).
What are the key properties of 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?
2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 140532381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).