[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium

C18H28BrN2O+ — CID 9265234

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium
SMILESC[C@H](NC(=O)C[NH2+]C1CCCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H27BrN2O/c1-14(15-9-11-16(19)12-10-15)21-18(22)13-20-17-7-5-3-2-4-6-8-17/h9-12,14,17,20H,2-8,13H2,1H3,(H,21,22)/p+1/t14-/m0/s1
InChIKeyMJKHDQPNVZJXKY-AWEZNQCLSA-O
MW368.34 g/mol
LogP3.30
Rot. Bonds5

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium (PubChem CID 9265234) has the molecular formula C18H28BrN2O+ and a molecular weight of 368.34 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium
PubChem CID9265234
Molecular FormulaC18H28BrN2O+
Molecular Weight368.34 g/mol
Exact Mass367.14
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium
SMILESC[C@H](NC(=O)C[NH2+]C1CCCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H27BrN2O/c1-14(15-9-11-16(19)12-10-15)21-18(22)13-20-17-7-5-3-2-4-6-8-17/h9-12,14,17,20H,2-8,13H2,1H3,(H,21,22)/p+1/t14-/m0/s1
InChIKeyMJKHDQPNVZJXKY-AWEZNQCLSA-O
XLogP3.30
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119753177
2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62695427
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335230
3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea
CID 112831842
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
CID 94861140
N-[(1R)-1-(4-bromophenyl)ethyl]-3-piperidin-2-ylpropanamide
CID 81359749
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129
N-[1-(4-bromophenyl)ethyl]pyrrolidine-1-carboxamide
CID 75833905
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-cyclohexylacetamide
CID 81359177
N-[(1R)-1-(4-bromophenyl)ethyl]-2-piperidin-4-ylacetamide
CID 81359105
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium (CID 9265234) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium is C[C@H](NC(=O)C[NH2+]C1CCCCCCC1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium?
The InChIKey is MJKHDQPNVZJXKY-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H27BrN2O/c1-14(15-9-11-16(19)12-10-15)21-18(22)13-20-17-7-5-3-2-4-6-8-17/h9-12,14,17,20H,2-8,13H2,1H3,(H,21,22)/p+1/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium has a molecular weight of 368.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium is sourced from PubChem (CID 9265234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).