N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide

C18H27N3O4 — CID 94183507

IUPACN-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C18H27N3O4/c1-12(2)17(21-18(23)20-8-7-19-13(3)22)14-5-6-15-16(11-14)25-10-4-9-24-15/h5-6,11-12,17H,4,7-10H2,1-3H3,(H,19,22)(H2,20,21,23)/t17-/m1/s1
InChIKeyNLEVVULBPAUFMB-QGZVFWFLSA-N
MW349.43 g/mol
LogP1.98
Rot. Bonds6

About N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide

N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide (PubChem CID 94183507) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
PubChem CID94183507
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C18H27N3O4/c1-12(2)17(21-18(23)20-8-7-19-13(3)22)14-5-6-15-16(11-14)25-10-4-9-24-15/h5-6,11-12,17H,4,7-10H2,1-3H3,(H,19,22)(H2,20,21,23)/t17-/m1/s1
InChIKeyNLEVVULBPAUFMB-QGZVFWFLSA-N
XLogP1.98
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide
CID 167942301
sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate
CID 167870606
4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide
CID 16563744
4-(acetamidomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 18086663
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea
CID 41405020
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide
CID 43022127

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide (CID 94183507) is N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide is CC(=O)NCCNC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C.
What is the InChIKey of N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide?
The InChIKey is NLEVVULBPAUFMB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)17(21-18(23)20-8-7-19-13(3)22)14-5-6-15-16(11-14)25-10-4-9-24-15/h5-6,11-12,17H,4,7-10H2,1-3H3,(H,19,22)(H2,20,21,23)/t17-/m1/s1.
What are the key properties of N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide?
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide has a molecular weight of 349.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide is sourced from PubChem (CID 94183507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).