N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide

C23H29N3O3 — CID 126796479

IUPACN-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide
SMILESCC1(c2ccccc2)CCCN(C(=O)NCc2cccc(OCC(N)=O)c2)CC1
InChIInChI=1S/C23H29N3O3/c1-23(19-8-3-2-4-9-19)11-6-13-26(14-12-23)22(28)25-16-18-7-5-10-20(15-18)29-17-21(24)27/h2-5,7-10,15H,6,11-14,16-17H2,1H3,(H2,24,27)(H,25,28)
InChIKeyNUCYOLYUUKLURP-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.20
Rot. Bonds6

About N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide

N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide (PubChem CID 126796479) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide
PubChem CID126796479
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide
SMILESCC1(c2ccccc2)CCCN(C(=O)NCc2cccc(OCC(N)=O)c2)CC1
InChIInChI=1S/C23H29N3O3/c1-23(19-8-3-2-4-9-19)11-6-13-26(14-12-23)22(28)25-16-18-7-5-10-20(15-18)29-17-21(24)27/h2-5,7-10,15H,6,11-14,16-17H2,1H3,(H2,24,27)(H,25,28)
InChIKeyNUCYOLYUUKLURP-UHFFFAOYSA-N
XLogP3.20
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide with MolForge

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Related Compounds

N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
2-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992470
1-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119302175
2-[2-methoxy-4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenoxy]acetamide
CID 119129651
3-methyl-3-phenyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboxamide
CID 75463933
4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide
CID 126811000
3-methyl-3-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 166233761
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 99807755
2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109425843
[4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]methylurea
CID 119129647
2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide?
The IUPAC name of N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide (CID 126796479) is N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide.
What is the SMILES notation for N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide?
The canonical SMILES for N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide is CC1(c2ccccc2)CCCN(C(=O)NCc2cccc(OCC(N)=O)c2)CC1.
What is the InChIKey of N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide?
The InChIKey is NUCYOLYUUKLURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(19-8-3-2-4-9-19)11-6-13-26(14-12-23)22(28)25-16-18-7-5-10-20(15-18)29-17-21(24)27/h2-5,7-10,15H,6,11-14,16-17H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide?
N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide is sourced from PubChem (CID 126796479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).