N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide

C17H26N4O3 — CID 124623954

IUPACN-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
SMILESCNC(=O)NCC(=O)NC[C@H]1CN(Cc2ccccc2)CCCO1
InChIInChI=1S/C17H26N4O3/c1-18-17(23)20-11-16(22)19-10-15-13-21(8-5-9-24-15)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,19,22)(H2,18,20,23)/t15-/m0/s1
InChIKeyQRWGJINZAAHRJB-HNNXBMFYSA-N
MW334.42 g/mol
LogP0.32
Rot. Bonds6

About N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide

N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide (PubChem CID 124623954) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
PubChem CID124623954
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
SMILESCNC(=O)NCC(=O)NC[C@H]1CN(Cc2ccccc2)CCCO1
InChIInChI=1S/C17H26N4O3/c1-18-17(23)20-11-16(22)19-10-15-13-21(8-5-9-24-15)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,19,22)(H2,18,20,23)/t15-/m0/s1
InChIKeyQRWGJINZAAHRJB-HNNXBMFYSA-N
XLogP0.32
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-cyclopropylacetamide
CID 129479095
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 129402067
N-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 24640639
2-anilino-N-[(4-benzylmorpholin-2-yl)methyl]acetamide;dihydrochloride
CID 119829861
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 129402077
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 39472023
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 131900860
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 39472038
(2R)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829876

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide?
The IUPAC name of N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide (CID 124623954) is N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide.
What is the SMILES notation for N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide?
The canonical SMILES for N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide is CNC(=O)NCC(=O)NC[C@H]1CN(Cc2ccccc2)CCCO1.
What is the InChIKey of N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide?
The InChIKey is QRWGJINZAAHRJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-18-17(23)20-11-16(22)19-10-15-13-21(8-5-9-24-15)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,19,22)(H2,18,20,23)/t15-/m0/s1.
What are the key properties of N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide?
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide has a molecular weight of 334.42 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide is sourced from PubChem (CID 124623954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).