2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide

C28H33N3O2 — CID 90717393

IUPAC2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(CN2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H33N3O2/c29-28(32)19-23-7-9-24(10-8-23)20-30-15-4-16-31(18-17-30)21-25-11-13-27(14-12-25)33-22-26-5-2-1-3-6-26/h1-3,5-14H,4,15-22H2,(H2,29,32)
InChIKeyVVLODKDUGQJKAY-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.00
Rot. Bonds9

About 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide

2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 90717393) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID90717393
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(CN2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H33N3O2/c29-28(32)19-23-7-9-24(10-8-23)20-30-15-4-16-31(18-17-30)21-25-11-13-27(14-12-25)33-22-26-5-2-1-3-6-26/h1-3,5-14H,4,15-22H2,(H2,29,32)
InChIKeyVVLODKDUGQJKAY-UHFFFAOYSA-N
XLogP4.00
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea
CID 23642222
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide
CID 140552273
5-phenylmethoxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]indole-2-carboxamide
CID 175251382
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 55526800
1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328217
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (CID 90717393) is 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is NC(=O)Cc1ccc(CN2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is VVLODKDUGQJKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c29-28(32)19-23-7-9-24(10-8-23)20-30-15-4-16-31(18-17-30)21-25-11-13-27(14-12-25)33-22-26-5-2-1-3-6-26/h1-3,5-14H,4,15-22H2,(H2,29,32).
What are the key properties of 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 443.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 90717393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).