N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide

C22H29F2N3O2 — CID 143304802

IUPACN-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide
SMILESCCCCN(C(=O)c1ccc(F)c(F)c1)c1nc2n(c1COCC)CCCCC2
InChIInChI=1S/C22H29F2N3O2/c1-3-5-12-27(22(28)16-10-11-17(23)18(24)14-16)21-19(15-29-4-2)26-13-8-6-7-9-20(26)25-21/h10-11,14H,3-9,12-13,15H2,1-2H3
InChIKeyLYRHYICIDRTNJC-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.87
Rot. Bonds8

About N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide

N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide (PubChem CID 143304802) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide
PubChem CID143304802
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC NameN-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide
SMILESCCCCN(C(=O)c1ccc(F)c(F)c1)c1nc2n(c1COCC)CCCCC2
InChIInChI=1S/C22H29F2N3O2/c1-3-5-12-27(22(28)16-10-11-17(23)18(24)14-16)21-19(15-29-4-2)26-13-8-6-7-9-20(26)25-21/h10-11,14H,3-9,12-13,15H2,1-2H3
InChIKeyLYRHYICIDRTNJC-UHFFFAOYSA-N
XLogP4.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[butyl-(3,4-difluorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate
CID 57465132
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
CID 68769441
N-butyl-3-chloro-N-[3-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
CID 11956787
2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 11956850
2-[butyl-(3-chlorobenzoyl)amino]-N-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 68766886
N-butyl-3-chloro-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
CID 11956515
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
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
benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen
CID 158502376
N-butyl-3,4-difluoro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzamide
CID 20800941
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613
N-[3-[butyl(ethyl)amino]propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550994

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide?
The IUPAC name of N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide (CID 143304802) is N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide is CCCCN(C(=O)c1ccc(F)c(F)c1)c1nc2n(c1COCC)CCCCC2.
What is the InChIKey of N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide?
The InChIKey is LYRHYICIDRTNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O2/c1-3-5-12-27(22(28)16-10-11-17(23)18(24)14-16)21-19(15-29-4-2)26-13-8-6-7-9-20(26)25-21/h10-11,14H,3-9,12-13,15H2,1-2H3.
What are the key properties of N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide?
N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide has a molecular weight of 405.49 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 143304802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).