N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane

C21H39N3O3 — CID 90749527

IUPACN-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
SMILESCCC.CCCOC.CN[C@@H](CCCCNC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C14H21N3O2.C4H10O.C3H8/c1-16-12(13(15)18)9-5-6-10-17-14(19)11-7-3-2-4-8-11;1-3-4-5-2;1-3-2/h2-4,7-8,12,16H,5-6,9-10H2,1H3,(H2,15,18)(H,17,19);3-4H2,1-2H3;3H2,1-2H3/t12-;;/m0../s1
InChIKeyLXGDTBPDWRLXEO-LTCKWSDVSA-N
MW381.56 g/mol
LogP3.12
Rot. Bonds10

About N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane

N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane (PubChem CID 90749527) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane.

Molecular Properties

Compound NameN-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
PubChem CID90749527
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC NameN-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
SMILESCCC.CCCOC.CN[C@@H](CCCCNC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C14H21N3O2.C4H10O.C3H8/c1-16-12(13(15)18)9-5-6-10-17-14(19)11-7-3-2-4-8-11;1-3-4-5-2;1-3-2/h2-4,7-8,12,16H,5-6,9-10H2,1H3,(H2,15,18)(H,17,19);3-4H2,1-2H3;3H2,1-2H3/t12-;;/m0../s1
InChIKeyLXGDTBPDWRLXEO-LTCKWSDVSA-N
XLogP3.12
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;ethane;1-methoxypropane
CID 91472308
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638
N-[(5S)-5,6-diamino-6-oxohexyl]benzamide;ethane;methoxyethane
CID 90715248
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide
CID 90882710
6-benzamidohexan-2-yl benzoate
CID 67531968
N-[6-amino-5-(hydroxyamino)-6-oxohexyl]-4-fluorobenzamide
CID 89197972
[2-[4-[4-[(E)-1-[4-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-(2-methoxyethylcarbamoyloxy)propyl] N-(2-methoxyethyl)carbamate
CID 91333292
N-[6-(2-methoxyethylamino)-6-oxohexyl]benzamide
CID 110839208
N-(3,4-diaminodecyl)benzamide
CID 174528291
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065
N-[3-(2-methoxyethoxy)propyl]-4-phenylbenzamide
CID 134029636

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane?
The IUPAC name of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane (CID 90749527) is N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane.
What is the SMILES notation for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane?
The canonical SMILES for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane is CCC.CCCOC.CN[C@@H](CCCCNC(=O)c1ccccc1)C(N)=O.
What is the InChIKey of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane?
The InChIKey is LXGDTBPDWRLXEO-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H21N3O2.C4H10O.C3H8/c1-16-12(13(15)18)9-5-6-10-17-14(19)11-7-3-2-4-8-11;1-3-4-5-2;1-3-2/h2-4,7-8,12,16H,5-6,9-10H2,1H3,(H2,15,18)(H,17,19);3-4H2,1-2H3;3H2,1-2H3/t12-;;/m0../s1.
What are the key properties of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane?
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane has a molecular weight of 381.56 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane is sourced from PubChem (CID 90749527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).