4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride

C21H25ClN4O4 — CID 154921457

IUPAC4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride
SMILESCOc1cc(CN)ccc1Oc1ccc(C(=O)NCCc2ccn[nH]2)cc1OC.Cl
InChIInChI=1S/C21H24N4O4.ClH/c1-27-19-11-14(13-22)3-5-17(19)29-18-6-4-15(12-20(18)28-2)21(26)23-9-7-16-8-10-24-25-16;/h3-6,8,10-12H,7,9,13,22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyUSVGHZZTPXLZDE-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.07
Rot. Bonds9

About 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride

4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride (PubChem CID 154921457) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride
PubChem CID154921457
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride
SMILESCOc1cc(CN)ccc1Oc1ccc(C(=O)NCCc2ccn[nH]2)cc1OC.Cl
InChIInChI=1S/C21H24N4O4.ClH/c1-27-19-11-14(13-22)3-5-17(19)29-18-6-4-15(12-20(18)28-2)21(26)23-9-7-16-8-10-24-25-16;/h3-6,8,10-12H,7,9,13,22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyUSVGHZZTPXLZDE-UHFFFAOYSA-N
XLogP3.07
TPSA111.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
4-methyl-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide
CID 110731764
3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 154922832
4-chloro-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide
CID 110731802
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011514
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methoxybenzamide
CID 9391807
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
4-(aminomethyl)-N-[2-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 119279771
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyridine-4-carboxamide
CID 109173792

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride?
The IUPAC name of 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride (CID 154921457) is 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride?
The canonical SMILES for 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride is COc1cc(CN)ccc1Oc1ccc(C(=O)NCCc2ccn[nH]2)cc1OC.Cl.
What is the InChIKey of 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride?
The InChIKey is USVGHZZTPXLZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4.ClH/c1-27-19-11-14(13-22)3-5-17(19)29-18-6-4-15(12-20(18)28-2)21(26)23-9-7-16-8-10-24-25-16;/h3-6,8,10-12H,7,9,13,22H2,1-2H3,(H,23,26)(H,24,25);1H.
What are the key properties of 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride?
4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride has a molecular weight of 432.91 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 154921457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).