3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide

C28H33N3O3 — CID 44536823

IUPAC3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide
SMILESCCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)c1
InChIInChI=1S/C28H33N3O3/c1-2-34-27-9-4-7-24(19-27)28(33)29-25-8-3-6-23(18-25)21-31-15-5-14-30(16-17-31)20-22-10-12-26(32)13-11-22/h3-4,6-13,18-19,32H,2,5,14-17,20-21H2,1H3,(H,29,33)
InChIKeyDTOVBQOFHGXZPA-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.75
Rot. Bonds8

About 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide

3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide (PubChem CID 44536823) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide
PubChem CID44536823
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide
SMILESCCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)c1
InChIInChI=1S/C28H33N3O3/c1-2-34-27-9-4-7-24(19-27)28(33)29-25-8-3-6-23(18-25)21-31-15-5-14-30(16-17-31)20-22-10-12-26(32)13-11-22/h3-4,6-13,18-19,32H,2,5,14-17,20-21H2,1H3,(H,29,33)
InChIKeyDTOVBQOFHGXZPA-UHFFFAOYSA-N
XLogP4.75
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536820
3-phenylmethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 3296520
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 44536805
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 46417031
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44536868
N-[3-(ethylaminomethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119438516
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
3-[(3-ethoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197485
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 44530001
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide?
The IUPAC name of 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide (CID 44536823) is 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide is CCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)c1.
What is the InChIKey of 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide?
The InChIKey is DTOVBQOFHGXZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-2-34-27-9-4-7-24(19-27)28(33)29-25-8-3-6-23(18-25)21-31-15-5-14-30(16-17-31)20-22-10-12-26(32)13-11-22/h3-4,6-13,18-19,32H,2,5,14-17,20-21H2,1H3,(H,29,33).
What are the key properties of 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide?
3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 44536823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).