N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide

C33H33N3O3 — CID 44527529

IUPACN-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ccc4c(c3)OCO4)CC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H33N3O3/c37-33(29-13-11-28(12-14-29)27-7-2-1-3-8-27)34-30-9-4-6-25(20-30)22-35-16-5-17-36(19-18-35)23-26-10-15-31-32(21-26)39-24-38-31/h1-4,6-15,20-21H,5,16-19,22-24H2,(H,34,37)
InChIKeyKOTJIIGMCRDILH-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.04
Rot. Bonds7

About N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide

N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide (PubChem CID 44527529) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
PubChem CID44527529
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC NameN-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ccc4c(c3)OCO4)CC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H33N3O3/c37-33(29-13-11-28(12-14-29)27-7-2-1-3-8-27)34-30-9-4-6-25(20-30)22-35-16-5-17-36(19-18-35)23-26-10-15-31-32(21-26)39-24-38-31/h1-4,6-15,20-21H,5,16-19,22-24H2,(H,34,37)
InChIKeyKOTJIIGMCRDILH-UHFFFAOYSA-N
XLogP6.04
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide with MolForge

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Related Compounds

N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 44536796
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34453463
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894967
N-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921468
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 44536805
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide?
The IUPAC name of N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide (CID 44527529) is N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide is O=C(Nc1cccc(CN2CCCN(Cc3ccc4c(c3)OCO4)CC2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide?
The InChIKey is KOTJIIGMCRDILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c37-33(29-13-11-28(12-14-29)27-7-2-1-3-8-27)34-30-9-4-6-25(20-30)22-35-16-5-17-36(19-18-35)23-26-10-15-31-32(21-26)39-24-38-31/h1-4,6-15,20-21H,5,16-19,22-24H2,(H,34,37).
What are the key properties of N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide?
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide has a molecular weight of 519.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 44527529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).