N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride

C22H32Cl2N4O2 — CID 118305093

IUPACN-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCC(C)(C)n1cc(NC(=O)c2cccc(C3CC3NC3CCOCC3)c2)cn1.Cl.Cl
InChIInChI=1S/C22H30N4O2.2ClH/c1-22(2,3)26-14-18(13-23-26)25-21(27)16-6-4-5-15(11-16)19-12-20(19)24-17-7-9-28-10-8-17;;/h4-6,11,13-14,17,19-20,24H,7-10,12H2,1-3H3,(H,25,27);2*1H
InChIKeyUHECTAKLBXCNTC-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.36
Rot. Bonds5

About N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride

N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride (PubChem CID 118305093) has the molecular formula C22H32Cl2N4O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
PubChem CID118305093
Molecular FormulaC22H32Cl2N4O2
Molecular Weight455.43 g/mol
Exact Mass454.19
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCC(C)(C)n1cc(NC(=O)c2cccc(C3CC3NC3CCOCC3)c2)cn1.Cl.Cl
InChIInChI=1S/C22H30N4O2.2ClH/c1-22(2,3)26-14-18(13-23-26)25-21(27)16-6-4-5-15(11-16)19-12-20(19)24-17-7-9-28-10-8-17;;/h4-6,11,13-14,17,19-20,24H,7-10,12H2,1-3H3,(H,25,27);2*1H
InChIKeyUHECTAKLBXCNTC-UHFFFAOYSA-N
XLogP4.36
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304316
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304511
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304229
2-methyl-2-[4-[[3-[(3R)-oxolan-3-yl]benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 129470093
3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118305160
N-cyclopentyl-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304127
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
CID 118304113
[2-[3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305020
(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304676
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
3-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 118304644
[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305146

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride (CID 118305093) is N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride is CC(C)(C)n1cc(NC(=O)c2cccc(C3CC3NC3CCOCC3)c2)cn1.Cl.Cl.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride?
The InChIKey is UHECTAKLBXCNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.2ClH/c1-22(2,3)26-14-18(13-23-26)25-21(27)16-6-4-5-15(11-16)19-12-20(19)24-17-7-9-28-10-8-17;;/h4-6,11,13-14,17,19-20,24H,7-10,12H2,1-3H3,(H,25,27);2*1H.
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride?
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride has a molecular weight of 455.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride is sourced from PubChem (CID 118305093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).