(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C22H27N3O4 — CID 9117038

IUPAC(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27N3O4/c1-14(2)20(25-22(27)24-17-7-5-4-6-8-17)21(26)23-15(3)16-9-10-18-19(13-16)29-12-11-28-18/h4-10,13-15,20H,11-12H2,1-3H3,(H,23,26)(H2,24,25,27)/t15-,20?/m1/s1
InChIKeyLIEYXHGLRSWZKM-IWPPFLRJSA-N
MW397.48 g/mol
LogP3.48
Rot. Bonds6

About (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 9117038) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID9117038
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27N3O4/c1-14(2)20(25-22(27)24-17-7-5-4-6-8-17)21(26)23-15(3)16-9-10-18-19(13-16)29-12-11-28-18/h4-10,13-15,20H,11-12H2,1-3H3,(H,23,26)(H2,24,25,27)/t15-,20?/m1/s1
InChIKeyLIEYXHGLRSWZKM-IWPPFLRJSA-N
XLogP3.48
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
N-[(2R)-1-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 39964034
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea
CID 94156065
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55501426
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 55344449
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea
CID 70230799

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 9117038) is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is CC(C)C(NC(=O)Nc1ccccc1)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is LIEYXHGLRSWZKM-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(2)20(25-22(27)24-17-7-5-4-6-8-17)21(26)23-15(3)16-9-10-18-19(13-16)29-12-11-28-18/h4-10,13-15,20H,11-12H2,1-3H3,(H,23,26)(H2,24,25,27)/t15-,20?/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 397.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 9117038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).