[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium

C20H26N3O2+ — CID 9132977

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
SMILESCNC(=O)c1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H25N3O2/c1-14(2)19(15-7-5-4-6-8-15)22-13-18(24)23-17-11-9-16(10-12-17)20(25)21-3/h4-12,14,19,22H,13H2,1-3H3,(H,21,25)(H,23,24)/p+1/t19-/m0/s1
InChIKeyBIDMVUIVZCRAGR-IBGZPJMESA-O
MW340.45 g/mol
LogP1.95
Rot. Bonds7

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium (PubChem CID 9132977) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
PubChem CID9132977
Molecular FormulaC20H26N3O2+
Molecular Weight340.45 g/mol
Exact Mass340.20
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
SMILESCNC(=O)c1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H25N3O2/c1-14(2)19(15-7-5-4-6-8-15)22-13-18(24)23-17-11-9-16(10-12-17)20(25)21-3/h4-12,14,19,22H,13H2,1-3H3,(H,21,25)(H,23,24)/p+1/t19-/m0/s1
InChIKeyBIDMVUIVZCRAGR-IBGZPJMESA-O
XLogP1.95
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(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]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133031
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131730
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132583
[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131601
[2-(3,5-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131666
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8992793
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834577
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-(4-carbamoylanilino)-2-oxoethyl]azanium
CID 9129510
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 9133102
N-methyl-4-[[2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetyl]amino]benzamide
CID 9132978
[(1R)-1-(furan-2-yl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8922088

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium (CID 9132977) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium is CNC(=O)c1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The InChIKey is BIDMVUIVZCRAGR-IBGZPJMESA-O. The full InChI is InChI=1S/C20H25N3O2/c1-14(2)19(15-7-5-4-6-8-15)22-13-18(24)23-17-11-9-16(10-12-17)20(25)21-3/h4-12,14,19,22H,13H2,1-3H3,(H,21,25)(H,23,24)/p+1/t19-/m0/s1.
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium has a molecular weight of 340.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium is sourced from PubChem (CID 9132977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).