N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride

C25H45Cl2N3O4 — CID 68621729

IUPACN-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
SMILESCOCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CN(C)C1CC1)C(C)C.Cl.Cl
InChIInChI=1S/C25H43N3O4.2ClH/c1-18(2)19(15-22(26)23(29)17-28(3)20-11-12-20)16-27-25(30)21-9-5-6-10-24(21)32-14-8-7-13-31-4;;/h5-6,9-10,18-20,22-23,29H,7-8,11-17,26H2,1-4H3,(H,27,30);2*1H
InChIKeyJYVPYDGCWBTTKI-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.51
Rot. Bonds16

About N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride

N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride (PubChem CID 68621729) has the molecular formula C25H45Cl2N3O4 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
PubChem CID68621729
Molecular FormulaC25H45Cl2N3O4
Molecular Weight522.56 g/mol
Exact Mass521.28
IUPAC NameN-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
SMILESCOCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CN(C)C1CC1)C(C)C.Cl.Cl
InChIInChI=1S/C25H43N3O4.2ClH/c1-18(2)19(15-22(26)23(29)17-28(3)20-11-12-20)16-27-25(30)21-9-5-6-10-24(21)32-14-8-7-13-31-4;;/h5-6,9-10,18-20,22-23,29H,7-8,11-17,26H2,1-4H3,(H,27,30);2*1H
InChIKeyJYVPYDGCWBTTKI-UHFFFAOYSA-N
XLogP3.51
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623087
N-[4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623706
N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68624613
N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622656
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622900
N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
CID 68623876
N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623780
N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68622634
N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68622903
N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
CID 87519412
N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 22874056
N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 70001351

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?
The IUPAC name of N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride (CID 68621729) is N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride.
What is the SMILES notation for N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?
The canonical SMILES for N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride is COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CN(C)C1CC1)C(C)C.Cl.Cl.
What is the InChIKey of N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?
The InChIKey is JYVPYDGCWBTTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O4.2ClH/c1-18(2)19(15-22(26)23(29)17-28(3)20-11-12-20)16-27-25(30)21-9-5-6-10-24(21)32-14-8-7-13-31-4;;/h5-6,9-10,18-20,22-23,29H,7-8,11-17,26H2,1-4H3,(H,27,30);2*1H.
What are the key properties of N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?
N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride has a molecular weight of 522.56 g/mol, XLogP of 3.51, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride is sourced from PubChem (CID 68621729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).