2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide

C26H32N4O5 — CID 46060446

IUPAC2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
SMILESO=C(NCc1ccccc1)N1CCOC(CN2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C26H32N4O5/c31-25(21-7-8-23-24(15-21)35-19-34-23)29-10-4-9-28(11-12-29)17-22-18-30(13-14-33-22)26(32)27-16-20-5-2-1-3-6-20/h1-3,5-8,15,22H,4,9-14,16-19H2,(H,27,32)
InChIKeyKBSWLNZWWKJRHW-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.17
Rot. Bonds5

About 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide

2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide (PubChem CID 46060446) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
PubChem CID46060446
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
SMILESO=C(NCc1ccccc1)N1CCOC(CN2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C26H32N4O5/c31-25(21-7-8-23-24(15-21)35-19-34-23)29-10-4-9-28(11-12-29)17-22-18-30(13-14-33-22)26(32)27-16-20-5-2-1-3-6-20/h1-3,5-8,15,22H,4,9-14,16-19H2,(H,27,32)
InChIKeyKBSWLNZWWKJRHW-UHFFFAOYSA-N
XLogP2.17
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide with MolForge

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Related Compounds

(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 38265207
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 46059832
1,3-benzodioxol-5-yl-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861471
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92989998
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide?
The IUPAC name of 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide (CID 46060446) is 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide?
The canonical SMILES for 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide is O=C(NCc1ccccc1)N1CCOC(CN2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide?
The InChIKey is KBSWLNZWWKJRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c31-25(21-7-8-23-24(15-21)35-19-34-23)29-10-4-9-28(11-12-29)17-22-18-30(13-14-33-22)26(32)27-16-20-5-2-1-3-6-20/h1-3,5-8,15,22H,4,9-14,16-19H2,(H,27,32).
What are the key properties of 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide?
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide is sourced from PubChem (CID 46060446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).