2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate

C17H22BrN7O4 — CID 6735953

IUPAC2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate
SMILESCC(C(=O)NNC(=O)OCCc1ccccc1Br)n1nnc(N2CCOCC2)n1
InChIInChI=1S/C17H22BrN7O4/c1-12(25-22-16(20-23-25)24-7-10-28-11-8-24)15(26)19-21-17(27)29-9-6-13-4-2-3-5-14(13)18/h2-5,12H,6-11H2,1H3,(H,19,26)(H,21,27)
InChIKeySSDDRBWEKBLTPG-UHFFFAOYSA-N
MW468.31 g/mol
LogP0.83
Rot. Bonds6

About 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate

2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate (PubChem CID 6735953) has the molecular formula C17H22BrN7O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate.

Molecular Properties

Compound Name2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate
PubChem CID6735953
Molecular FormulaC17H22BrN7O4
Molecular Weight468.31 g/mol
Exact Mass467.09
IUPAC Name2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate
SMILESCC(C(=O)NNC(=O)OCCc1ccccc1Br)n1nnc(N2CCOCC2)n1
InChIInChI=1S/C17H22BrN7O4/c1-12(25-22-16(20-23-25)24-7-10-28-11-8-24)15(26)19-21-17(27)29-9-6-13-4-2-3-5-14(13)18/h2-5,12H,6-11H2,1H3,(H,19,26)(H,21,27)
InChIKeySSDDRBWEKBLTPG-UHFFFAOYSA-N
XLogP0.83
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-morpholin-4-yltetrazol-2-yl)propanamide
CID 134092932
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(5-morpholin-4-yltetrazol-2-yl)propanamide
CID 137304084
N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
CID 55821814
benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(3S)-5-methyl-1-(5-morpholin-4-yltetrazol-2-yl)-2-oxohexan-3-yl]carbamate
CID 20791262
4-(2-bromophenyl)-1-morpholin-4-ylbutan-1-one
CID 166222857
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 78851582
(2S)-N-(cyanomethyl)-4-methyl-2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]pentanamide
CID 10449442
(2S)-2-[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-phenylacetamide
CID 135106210
2-(2-bromophenyl)ethyl N-[(3-ethoxybenzoyl)amino]carbamate
CID 6733831
2-methyl-N-[4-methyl-1-[2-(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 46798212
(2S)-2-amino-4-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pentanamide
CID 119865271
(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
CID 95312924

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate?
The IUPAC name of 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate (CID 6735953) is 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate.
What is the SMILES notation for 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate?
The canonical SMILES for 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate is CC(C(=O)NNC(=O)OCCc1ccccc1Br)n1nnc(N2CCOCC2)n1.
What is the InChIKey of 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate?
The InChIKey is SSDDRBWEKBLTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN7O4/c1-12(25-22-16(20-23-25)24-7-10-28-11-8-24)15(26)19-21-17(27)29-9-6-13-4-2-3-5-14(13)18/h2-5,12H,6-11H2,1H3,(H,19,26)(H,21,27).
What are the key properties of 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate?
2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate has a molecular weight of 468.31 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)ethyl N-[2-(5-morpholin-4-yltetrazol-2-yl)propanoylamino]carbamate is sourced from PubChem (CID 6735953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).