N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride

C18H31Cl2N3O2 — CID 120945658

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
SMILESCc1c(NC(C)C(C)C)cccc1C(=O)NCC1CNCC1O.Cl.Cl
InChIInChI=1S/C18H29N3O2.2ClH/c1-11(2)13(4)21-16-7-5-6-15(12(16)3)18(23)20-9-14-8-19-10-17(14)22;;/h5-7,11,13-14,17,19,21-22H,8-10H2,1-4H3,(H,20,23);2*1H
InChIKeyGNKBUXCKCPRBTF-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.61
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride (PubChem CID 120945658) has the molecular formula C18H31Cl2N3O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
PubChem CID120945658
Molecular FormulaC18H31Cl2N3O2
Molecular Weight392.37 g/mol
Exact Mass391.18
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
SMILESCc1c(NC(C)C(C)C)cccc1C(=O)NCC1CNCC1O.Cl.Cl
InChIInChI=1S/C18H29N3O2.2ClH/c1-11(2)13(4)21-16-7-5-6-15(12(16)3)18(23)20-9-14-8-19-10-17(14)22;;/h5-7,11,13-14,17,19,21-22H,8-10H2,1-4H3,(H,20,23);2*1H
InChIKeyGNKBUXCKCPRBTF-UHFFFAOYSA-N
XLogP2.61
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride with MolForge

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Related Compounds

2-methyl-3-(3-methylbutan-2-ylamino)-N-(2-piperidin-3-ylethyl)benzamide;dihydrochloride
CID 119557753
2-methyl-3-(3-methylbutan-2-ylamino)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536338
N-(3-aminobutyl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
CID 119497813
N-(3-aminopropyl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
CID 119407414
2-methyl-N-[3-(methylamino)propyl]-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
CID 119432416
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpyridine-3-carboxamide;dihydrochloride
CID 120944751
2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]-N-(2H-tetrazol-5-yl)benzamide
CID 96523879
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)benzamide;hydrochloride
CID 120945808
N-(2-amino-1-cyclopropylethyl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
CID 119615851
2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride
CID 120945848
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 120943463
N-[2-[(4-hydroxypyrrolidin-3-yl)methylcarbamoyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride
CID 120945860

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride (CID 120945658) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride is Cc1c(NC(C)C(C)C)cccc1C(=O)NCC1CNCC1O.Cl.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride?
The InChIKey is GNKBUXCKCPRBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2ClH/c1-11(2)13(4)21-16-7-5-6-15(12(16)3)18(23)20-9-14-8-19-10-17(14)22;;/h5-7,11,13-14,17,19,21-22H,8-10H2,1-4H3,(H,20,23);2*1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride has a molecular weight of 392.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride is sourced from PubChem (CID 120945658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).