N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide

C20H27N3O4 — CID 110813382

IUPACN-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCCC1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H27N3O4/c24-19(15-6-7-17-18(14-15)27-13-12-26-17)22-8-3-9-23(11-10-22)20(25)21-16-4-1-2-5-16/h6-7,14,16H,1-5,8-13H2,(H,21,25)
InChIKeyLAEVFYYIGGJPIO-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.26
Rot. Bonds2

About N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide

N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 110813382) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID110813382
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCCC1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H27N3O4/c24-19(15-6-7-17-18(14-15)27-13-12-26-17)22-8-3-9-23(11-10-22)20(25)21-16-4-1-2-5-16/h6-7,14,16H,1-5,8-13H2,(H,21,25)
InChIKeyLAEVFYYIGGJPIO-UHFFFAOYSA-N
XLogP2.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-4-(3,4-dihydro-2H-chromene-6-carbonyl)piperazine-1-carboxamide
CID 110812686
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
N-cyclopentyl-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 38217781
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide (CID 110813382) is N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide is O=C(NC1CCCC1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is LAEVFYYIGGJPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-19(15-6-7-17-18(14-15)27-13-12-26-17)22-8-3-9-23(11-10-22)20(25)21-16-4-1-2-5-16/h6-7,14,16H,1-5,8-13H2,(H,21,25).
What are the key properties of N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide?
N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).