[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium

C22H30N3O2+ — CID 8992793

IUPAC[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2cccc(C(=O)NC)c2)C(C)C)cc1
InChIInChI=1S/C22H29N3O2/c1-5-16-9-11-17(12-10-16)21(15(2)3)24-14-20(26)25-19-8-6-7-18(13-19)22(27)23-4/h6-13,15,21,24H,5,14H2,1-4H3,(H,23,27)(H,25,26)/p+1/t21-/m0/s1
InChIKeySPVDMLQWIZHAEK-NRFANRHFSA-O
MW368.50 g/mol
LogP2.51
Rot. Bonds8

About [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium

[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium (PubChem CID 8992793) has the molecular formula C22H30N3O2+ and a molecular weight of 368.50 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
PubChem CID8992793
Molecular FormulaC22H30N3O2+
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2cccc(C(=O)NC)c2)C(C)C)cc1
InChIInChI=1S/C22H29N3O2/c1-5-16-9-11-17(12-10-16)21(15(2)3)24-14-20(26)25-19-8-6-7-18(13-19)22(27)23-4/h6-13,15,21,24H,5,14H2,1-4H3,(H,23,27)(H,25,26)/p+1/t21-/m0/s1
InChIKeySPVDMLQWIZHAEK-NRFANRHFSA-O
XLogP2.51
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133031
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834577
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8830328
[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992000
[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992030
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132977
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834546
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641344
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992160
[(1R)-1-(furan-2-yl)ethyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8922277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769614
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769616

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium (CID 8992793) is [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)Nc2cccc(C(=O)NC)c2)C(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The InChIKey is SPVDMLQWIZHAEK-NRFANRHFSA-O. The full InChI is InChI=1S/C22H29N3O2/c1-5-16-9-11-17(12-10-16)21(15(2)3)24-14-20(26)25-19-8-6-7-18(13-19)22(27)23-4/h6-13,15,21,24H,5,14H2,1-4H3,(H,23,27)(H,25,26)/p+1/t21-/m0/s1.
What are the key properties of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium has a molecular weight of 368.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium is sourced from PubChem (CID 8992793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).