N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride

C28H39ClFN3O6 — CID 11548658

IUPACN-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride
SMILESCOC[C@H](NC(=O)c1cc(OC)c(OCc2ccc(F)cc2)c(OC)c1)C(=O)NCC1(N(C)C)CCCC1.Cl
InChIInChI=1S/C28H38FN3O6.ClH/c1-32(2)28(12-6-7-13-28)18-30-27(34)22(17-35-3)31-26(33)20-14-23(36-4)25(24(15-20)37-5)38-16-19-8-10-21(29)11-9-19;/h8-11,14-15,22H,6-7,12-13,16-18H2,1-5H3,(H,30,34)(H,31,33);1H/t22-;/m0./s1
InChIKeyKLWSGLMKPPXSQF-FTBISJDPSA-N
MW568.09 g/mol
LogP3.58
Rot. Bonds13

About N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride

N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride (PubChem CID 11548658) has the molecular formula C28H39ClFN3O6 and a molecular weight of 568.09 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride
PubChem CID11548658
Molecular FormulaC28H39ClFN3O6
Molecular Weight568.09 g/mol
Exact Mass567.25
IUPAC NameN-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride
SMILESCOC[C@H](NC(=O)c1cc(OC)c(OCc2ccc(F)cc2)c(OC)c1)C(=O)NCC1(N(C)C)CCCC1.Cl
InChIInChI=1S/C28H38FN3O6.ClH/c1-32(2)28(12-6-7-13-28)18-30-27(34)22(17-35-3)31-26(33)20-14-23(36-4)25(24(15-20)37-5)38-16-19-8-10-21(29)11-9-19;/h8-11,14-15,22H,6-7,12-13,16-18H2,1-5H3,(H,30,34)(H,31,33);1H/t22-;/m0./s1
InChIKeyKLWSGLMKPPXSQF-FTBISJDPSA-N
XLogP3.58
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.09
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride with MolForge

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Related Compounds

N-[[1-(dimethylamino)cyclohexyl]methyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 21409874
N-[[1-(dimethylamino)cyclopentyl]methyl]-3,4,5-trimethoxybenzamide
CID 39915609
3,5-dimethoxy-N-[(2S)-3-methoxy-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-4-phenylmethoxybenzamide
CID 11719777
4-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-methoxybenzamide
CID 104783189
(2S)-2-(dimethylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(4-fluorophenyl)acetamide
CID 97190654
N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(phenoxymethyl)benzamide
CID 4781249
(4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 11421043
N-[[1-(dimethylamino)cyclohexyl]methyl]-3-(4-fluorophenyl)propanamide
CID 71944374
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4,5-trimethoxybenzamide
CID 42265991
4-[(4-chlorophenyl)methoxy]-3,5-dimethoxy-N-[(2R)-1-[(1-methylpiperidin-4-yl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide
CID 11606261
N-carbamothioyl-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxybenzamide
CID 132591227
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-fluorobenzamide
CID 16625894

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride?
The IUPAC name of N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride (CID 11548658) is N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride is COC[C@H](NC(=O)c1cc(OC)c(OCc2ccc(F)cc2)c(OC)c1)C(=O)NCC1(N(C)C)CCCC1.Cl.
What is the InChIKey of N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride?
The InChIKey is KLWSGLMKPPXSQF-FTBISJDPSA-N. The full InChI is InChI=1S/C28H38FN3O6.ClH/c1-32(2)28(12-6-7-13-28)18-30-27(34)22(17-35-3)31-26(33)20-14-23(36-4)25(24(15-20)37-5)38-16-19-8-10-21(29)11-9-19;/h8-11,14-15,22H,6-7,12-13,16-18H2,1-5H3,(H,30,34)(H,31,33);1H/t22-;/m0./s1.
What are the key properties of N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride?
N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride has a molecular weight of 568.09 g/mol, XLogP of 3.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methoxy-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methoxy]-3,5-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 11548658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).