N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride

C22H23Cl3N4O3 — CID 166642582

IUPACN-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NCCN)c2)c(Cl)c1Cl.Cl
InChIInChI=1S/C22H22Cl2N4O3.ClH/c1-13-18(23)19(24)20(27-13)22(30)28-16-7-2-3-8-17(16)31-12-14-5-4-6-15(11-14)21(29)26-10-9-25;/h2-8,11,27H,9-10,12,25H2,1H3,(H,26,29)(H,28,30);1H
InChIKeyDOGYHUPOPCRWLK-UHFFFAOYSA-N
MW497.81 g/mol
LogP4.57
Rot. Bonds8

About N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride

N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 166642582) has the molecular formula C22H23Cl3N4O3 and a molecular weight of 497.81 g/mol. Its IUPAC name is N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID166642582
Molecular FormulaC22H23Cl3N4O3
Molecular Weight497.81 g/mol
Exact Mass496.08
IUPAC NameN-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NCCN)c2)c(Cl)c1Cl.Cl
InChIInChI=1S/C22H22Cl2N4O3.ClH/c1-13-18(23)19(24)20(27-13)22(30)28-16-7-2-3-8-17(16)31-12-14-5-4-6-15(11-14)21(29)26-10-9-25;/h2-8,11,27H,9-10,12,25H2,1H3,(H,26,29)(H,28,30);1H
InChIKeyDOGYHUPOPCRWLK-UHFFFAOYSA-N
XLogP4.57
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 166642581
3-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54790844
3-ethoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17093571
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
3-benzamido-4-[(4-chlorophenyl)methoxy]-N-(2-hydroxyethyl)benzamide
CID 134132299
N-(2-aminoethyl)-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 120603890
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
3-amino-N-[2-[(3-chlorophenyl)methoxy]phenyl]-2-methylbutanamide;hydrochloride
CID 120501253
methyl 3-[[2-[(2-methylphenyl)carbamoyl]phenoxy]methyl]benzoate
CID 2995814
N-[2-(2-aminoethylcarbamoyl)phenyl]-3-ethoxy-4-propoxybenzamide;hydrochloride
CID 120603887
3-(aminomethyl)-N-(4-chloro-2-methylphenyl)benzamide
CID 82546496
3-[(2-chlorophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19329189

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 166642582) is N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NCCN)c2)c(Cl)c1Cl.Cl.
What is the InChIKey of N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is DOGYHUPOPCRWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3.ClH/c1-13-18(23)19(24)20(27-13)22(30)28-16-7-2-3-8-17(16)31-12-14-5-4-6-15(11-14)21(29)26-10-9-25;/h2-8,11,27H,9-10,12,25H2,1H3,(H,26,29)(H,28,30);1H.
What are the key properties of N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 497.81 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 166642582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).