1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone

C17H29N5O2 — CID 56889387

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone
SMILESCc1[nH]cnc1CN1CCOCC1CC(=O)N1CCCN(C)CC1
InChIInChI=1S/C17H29N5O2/c1-14-16(19-13-18-14)11-22-8-9-24-12-15(22)10-17(23)21-5-3-4-20(2)6-7-21/h13,15H,3-12H2,1-2H3,(H,18,19)
InChIKeyJATIVCJKPVEYSP-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.47
Rot. Bonds4

About 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone (PubChem CID 56889387) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone
PubChem CID56889387
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone
SMILESCc1[nH]cnc1CN1CCOCC1CC(=O)N1CCCN(C)CC1
InChIInChI=1S/C17H29N5O2/c1-14-16(19-13-18-14)11-22-8-9-24-12-15(22)10-17(23)21-5-3-4-20(2)6-7-21/h13,15H,3-12H2,1-2H3,(H,18,19)
InChIKeyJATIVCJKPVEYSP-UHFFFAOYSA-N
XLogP0.47
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-Methyl-3H-imidazol-4-YL)methyl]-4-(oxan-4-YL)-1,4-diazepane-6-carboxamide
CID 118740246
N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-2-morpholin-4-ylpropan-1-amine
CID 50971906
1-(4-methoxybutyl)-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperazine
CID 124208686
2-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 50956336
N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-(3-morpholinyl)acetamide
CID 56883805
8-(2-methoxyethyl)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134079073
3-methyl-N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
CID 56722687
N-(2-methoxyethyl)-1'-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4'-bipiperidine-3-carboxamide
CID 56743904
2-methoxy-1-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]ethanone
CID 62743402
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-morpholin-4-ylethanamine
CID 62747083
N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 62748321
N-[(5-methyl-1H-imidazol-4-yl)methyl]-1-morpholin-4-ylpropan-2-amine
CID 62749045

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone (CID 56889387) is 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone is Cc1[nH]cnc1CN1CCOCC1CC(=O)N1CCCN(C)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone?
The InChIKey is JATIVCJKPVEYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-14-16(19-13-18-14)11-22-8-9-24-12-15(22)10-17(23)21-5-3-4-20(2)6-7-21/h13,15H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone has a molecular weight of 335.45 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]morpholin-3-yl]ethanone is sourced from PubChem (CID 56889387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).