4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide

C16H24ClN3O3 — CID 125155803

IUPAC4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide
SMILESCNC(=O)C[C@H](C)N(C)C(=O)c1ccc(OCCCN)c(Cl)c1
InChIInChI=1S/C16H24ClN3O3/c1-11(9-15(21)19-2)20(3)16(22)12-5-6-14(13(17)10-12)23-8-4-7-18/h5-6,10-11H,4,7-9,18H2,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyJRZXHMDNQWVXQZ-NSHDSACASA-N
MW341.84 g/mol
LogP1.66
Rot. Bonds8

About 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide

4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide (PubChem CID 125155803) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide
PubChem CID125155803
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide
SMILESCNC(=O)C[C@H](C)N(C)C(=O)c1ccc(OCCCN)c(Cl)c1
InChIInChI=1S/C16H24ClN3O3/c1-11(9-15(21)19-2)20(3)16(22)12-5-6-14(13(17)10-12)23-8-4-7-18/h5-6,10-11H,4,7-9,18H2,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyJRZXHMDNQWVXQZ-NSHDSACASA-N
XLogP1.66
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminopropan-2-yl)-3,4-dimethoxy-N-methylbenzamide
CID 112701397
1-ethyl-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]indole-5-carboxamide
CID 95548821
N-(1-aminopropan-2-yl)-3-chloro-N,4-dimethylbenzamide
CID 119583428
N-(1-aminopropan-2-yl)-3,4-dimethoxy-N-methylbenzamide;hydrochloride
CID 119583303
(3R)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl-methylamino]-N-methylbutanamide
CID 99938180
4-(4-aminopyrimidin-2-yl)-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide
CID 125436967
acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 154904797
[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium
CID 159005336
4-[4-(2-aminopropyl)-2-chlorophenoxy]-N-methylbutanamide
CID 63890599
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 126427355
3-chloro-4-dodecoxybenzamide
CID 172740881

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide (CID 125155803) is 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide is CNC(=O)C[C@H](C)N(C)C(=O)c1ccc(OCCCN)c(Cl)c1.
What is the InChIKey of 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide?
The InChIKey is JRZXHMDNQWVXQZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-11(9-15(21)19-2)20(3)16(22)12-5-6-14(13(17)10-12)23-8-4-7-18/h5-6,10-11H,4,7-9,18H2,1-3H3,(H,19,21)/t11-/m0/s1.
What are the key properties of 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide?
4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide has a molecular weight of 341.84 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 125155803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).