2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide

C18H29N4O3+ — CID 9205124

IUPAC2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)NN1CC[NH+](C)CC1)C(C)C
InChIInChI=1S/C18H28N4O3/c1-13(2)16(18(24)20-22-11-9-21(3)10-12-22)19-17(23)14-7-5-6-8-15(14)25-4/h5-8,13,16H,9-12H2,1-4H3,(H,19,23)(H,20,24)/p+1/t16-/m0/s1
InChIKeyZLCCNGRURKXHRN-INIZCTEOSA-O
MW349.46 g/mol
LogP-0.69
Rot. Bonds6

About 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide

2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 9205124) has the molecular formula C18H29N4O3+ and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID9205124
Molecular FormulaC18H29N4O3+
Molecular Weight349.46 g/mol
Exact Mass349.22
IUPAC Name2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)NN1CC[NH+](C)CC1)C(C)C
InChIInChI=1S/C18H28N4O3/c1-13(2)16(18(24)20-22-11-9-21(3)10-12-22)19-17(23)14-7-5-6-8-15(14)25-4/h5-8,13,16H,9-12H2,1-4H3,(H,19,23)(H,20,24)/p+1/t16-/m0/s1
InChIKeyZLCCNGRURKXHRN-INIZCTEOSA-O
XLogP-0.69
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119358737
N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
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N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
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2-methoxy-N-[1-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55979600
N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29204396
N-[1-[4-(azepane-1-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55991059
2-methoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94867704
2-methoxy-N-[3-methyl-1-oxo-1-(1-pyridin-4-ylethylamino)butan-2-yl]benzamide
CID 78775630
2-methoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119429462
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
cis-(1R,3S)-3-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120679021

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide (CID 9205124) is 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide is COc1ccccc1C(=O)N[C@H](C(=O)NN1CC[NH+](C)CC1)C(C)C.
What is the InChIKey of 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is ZLCCNGRURKXHRN-INIZCTEOSA-O. The full InChI is InChI=1S/C18H28N4O3/c1-13(2)16(18(24)20-22-11-9-21(3)10-12-22)19-17(23)14-7-5-6-8-15(14)25-4/h5-8,13,16H,9-12H2,1-4H3,(H,19,23)(H,20,24)/p+1/t16-/m0/s1.
What are the key properties of 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide?
2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 349.46 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(2S)-3-methyl-1-[(4-methylpiperazin-4-ium-1-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9205124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).