(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide

C23H29N3O4 — CID 31483547

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
SMILESC[C@H](NCc1ccccc1CN1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H29N3O4/c1-17(23(27)25-20-6-7-21-22(14-20)30-13-12-29-21)24-15-18-4-2-3-5-19(18)16-26-8-10-28-11-9-26/h2-7,14,17,24H,8-13,15-16H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyCXEUJWRPZPBLNN-KRWDZBQOSA-N
MW411.50 g/mol
LogP2.41
Rot. Bonds7

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide (PubChem CID 31483547) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
PubChem CID31483547
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
SMILESC[C@H](NCc1ccccc1CN1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H29N3O4/c1-17(23(27)25-20-6-7-21-22(14-20)30-13-12-29-21)24-15-18-4-2-3-5-19(18)16-26-8-10-28-11-9-26/h2-7,14,17,24H,8-13,15-16H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyCXEUJWRPZPBLNN-KRWDZBQOSA-N
XLogP2.41
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
CID 43036296
N-(2,6-dimethylphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide
CID 43036311
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 8891402
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propan-1-one
CID 9396558
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 39630812
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-morpholin-4-ylanilino)propanamide
CID 94643859
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9190592
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107431
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 17349195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 55833777
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide (CID 31483547) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide is C[C@H](NCc1ccccc1CN1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide?
The InChIKey is CXEUJWRPZPBLNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17(23(27)25-20-6-7-21-22(14-20)30-13-12-29-21)24-15-18-4-2-3-5-19(18)16-26-8-10-28-11-9-26/h2-7,14,17,24H,8-13,15-16H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide has a molecular weight of 411.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]propanamide is sourced from PubChem (CID 31483547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).