ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone

C27H39N3O2 — CID 144717955

IUPACethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone
SMILESCC.Cc1ccc(C(=O)N2CCCN(C)CC2)cc1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H33N3O2.C2H6/c1-20-4-7-23(25(29)28-11-3-10-26(2)12-13-28)18-24(20)22-8-5-21(6-9-22)19-27-14-16-30-17-15-27;1-2/h4-9,18H,3,10-17,19H2,1-2H3;1-2H3
InChIKeyDQUSPXBYJNCPOF-UHFFFAOYSA-N
MW437.63 g/mol
LogP4.30
Rot. Bonds4

About ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone

ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone (PubChem CID 144717955) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Nameethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone
PubChem CID144717955
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Nameethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone
SMILESCC.Cc1ccc(C(=O)N2CCCN(C)CC2)cc1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H33N3O2.C2H6/c1-20-4-7-23(25(29)28-11-3-10-26(2)12-13-28)18-24(20)22-8-5-21(6-9-22)19-27-14-16-30-17-15-27;1-2/h4-9,18H,3,10-17,19H2,1-2H3;1-2H3
InChIKeyDQUSPXBYJNCPOF-UHFFFAOYSA-N
XLogP4.30
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone with MolForge

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Related Compounds

4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39234276
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
CID 142718219
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86301684

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone?
The IUPAC name of ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone (CID 144717955) is ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone.
What is the SMILES notation for ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone?
The canonical SMILES for ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone is CC.Cc1ccc(C(=O)N2CCCN(C)CC2)cc1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone?
The InChIKey is DQUSPXBYJNCPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2.C2H6/c1-20-4-7-23(25(29)28-11-3-10-26(2)12-13-28)18-24(20)22-8-5-21(6-9-22)19-27-14-16-30-17-15-27;1-2/h4-9,18H,3,10-17,19H2,1-2H3;1-2H3.
What are the key properties of ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone?
ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone has a molecular weight of 437.63 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 144717955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).