2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide

C20H29Cl2N3O2 — CID 51953244

IUPAC2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)NCC1(N(C)C)CCCCCC1
InChIInChI=1S/C20H29Cl2N3O2/c1-14(24-19(27)15-9-8-10-16(21)17(15)22)18(26)23-13-20(25(2)3)11-6-4-5-7-12-20/h8-10,14H,4-7,11-13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyIMLOQOJXHNRPMY-AWEZNQCLSA-N
MW414.38 g/mol
LogP3.88
Rot. Bonds6

About 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide

2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 51953244) has the molecular formula C20H29Cl2N3O2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide
PubChem CID51953244
Molecular FormulaC20H29Cl2N3O2
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Name2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)NCC1(N(C)C)CCCCCC1
InChIInChI=1S/C20H29Cl2N3O2/c1-14(24-19(27)15-9-8-10-16(21)17(15)22)18(26)23-13-20(25(2)3)11-6-4-5-7-12-20/h8-10,14H,4-7,11-13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyIMLOQOJXHNRPMY-AWEZNQCLSA-N
XLogP3.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide
CID 55749182
5-bromo-N-[(2R)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51963936
2,3-dichloro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 120947349
2,3-dichloro-N-[1-[3-(2-methylpropanoylamino)anilino]-1-oxopropan-2-yl]benzamide
CID 55852819
2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 8969379
2,3-dichloro-N-[1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]benzamide
CID 55739288
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[1-(dimethylamino)cyclohexyl]methyl]propanamide
CID 34950856
2,3-dichloro-N-[1-oxo-1-[(5-piperidin-1-yl-2-pyridinyl)amino]propan-2-yl]benzamide
CID 78901120
2-(4-chlorophenyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]acetamide
CID 16625893
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]-2,3-dichlorobenzamide
CID 119588241
3-[2-[(2,3-dichlorobenzoyl)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 119228702
2,3-dichloro-N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 55740277

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide (CID 51953244) is 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)NCC1(N(C)C)CCCCCC1.
What is the InChIKey of 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is IMLOQOJXHNRPMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29Cl2N3O2/c1-14(24-19(27)15-9-8-10-16(21)17(15)22)18(26)23-13-20(25(2)3)11-6-4-5-7-12-20/h8-10,14H,4-7,11-13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m0/s1.
What are the key properties of 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide?
2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 414.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 51953244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).