(2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide

C19H28N2O4 — CID 94663416

IUPAC(2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)NC[C@@H]2COCCO2)cc1
InChIInChI=1S/C19H28N2O4/c1-23-16-8-6-15(7-9-16)18-5-3-2-4-10-21(18)19(22)20-13-17-14-24-11-12-25-17/h6-9,17-18H,2-5,10-14H2,1H3,(H,20,22)/t17-,18-/m1/s1
InChIKeyUEVGNNRIHMJOCU-QZTJIDSGSA-N
MW348.44 g/mol
LogP2.74
Rot. Bonds4

About (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide

(2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide (PubChem CID 94663416) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
PubChem CID94663416
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)NC[C@@H]2COCCO2)cc1
InChIInChI=1S/C19H28N2O4/c1-23-16-8-6-15(7-9-16)18-5-3-2-4-10-21(18)19(22)20-13-17-14-24-11-12-25-17/h6-9,17-18H,2-5,10-14H2,1H3,(H,20,22)/t17-,18-/m1/s1
InChIKeyUEVGNNRIHMJOCU-QZTJIDSGSA-N
XLogP2.74
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 71938899
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
(2R)-2-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]azepane-1-carboxamide
CID 97004854
2-cyclohexyl-N-(1,4-dioxan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71938909
N-[[(2R)-1,4-dioxan-2-yl]methyl]-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 95164050
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide (CID 94663416) is (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide is COc1ccc([C@H]2CCCCCN2C(=O)NC[C@@H]2COCCO2)cc1.
What is the InChIKey of (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The InChIKey is UEVGNNRIHMJOCU-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-23-16-8-6-15(7-9-16)18-5-3-2-4-10-21(18)19(22)20-13-17-14-24-11-12-25-17/h6-9,17-18H,2-5,10-14H2,1H3,(H,20,22)/t17-,18-/m1/s1.
What are the key properties of (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
(2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(4-methoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 94663416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).