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

C23H24Cl3N5O4 — CID 166642581

IUPACN-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl
InChIInChI=1S/C23H23Cl2N5O4.ClH/c1-12-18(24)19(25)20(29-12)23(33)30-16-7-6-15(21(27)31)10-17(16)34-11-13-2-4-14(5-3-13)22(32)28-9-8-26;/h2-7,10,29H,8-9,11,26H2,1H3,(H2,27,31)(H,28,32)(H,30,33);1H
InChIKeyGAKIXYLYUZPUPE-UHFFFAOYSA-N
MW540.84 g/mol
LogP3.67
Rot. Bonds9

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

N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 166642581) has the molecular formula C23H24Cl3N5O4 and a molecular weight of 540.84 g/mol. Its IUPAC name is N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID166642581
Molecular FormulaC23H24Cl3N5O4
Molecular Weight540.84 g/mol
Exact Mass539.09
IUPAC NameN-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl
InChIInChI=1S/C23H23Cl2N5O4.ClH/c1-12-18(24)19(25)20(29-12)23(33)30-16-7-6-15(21(27)31)10-17(16)34-11-13-2-4-14(5-3-13)22(32)28-9-8-26;/h2-7,10,29H,8-9,11,26H2,1H3,(H2,27,31)(H,28,32)(H,30,33);1H
InChIKeyGAKIXYLYUZPUPE-UHFFFAOYSA-N
XLogP3.67
TPSA152.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.84
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 166642582
3-benzamido-4-[(4-chlorophenyl)methoxy]-N-(2-hydroxyethyl)benzamide
CID 134132299
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
N-(2-aminoethyl)-3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzamide;hydrochloride
CID 119384657
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
N-(2-aminoethyl)-4-chloro-3-methylbenzamide;hydrochloride
CID 119385642
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
N-(2-aminoethyl)-4-propylbenzamide;hydrochloride
CID 119384783
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
N-(5-chloro-2-methylphenyl)-4-[(4-methylphenoxy)methyl]benzamide
CID 4008136
4-[(2-chlorophenoxy)methyl]-N-(2-methoxyphenyl)benzamide
CID 1223749

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 166642581) is N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl.
What is the InChIKey of N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is GAKIXYLYUZPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4.ClH/c1-12-18(24)19(25)20(29-12)23(33)30-16-7-6-15(21(27)31)10-17(16)34-11-13-2-4-14(5-3-13)22(32)28-9-8-26;/h2-7,10,29H,8-9,11,26H2,1H3,(H2,27,31)(H,28,32)(H,30,33);1H.
What are the key properties of N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 540.84 g/mol, XLogP of 3.67, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 166642581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).