(4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate

C36H43Cl2N5O4 — CID 58258349

IUPAC(4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate
SMILESCc1ccc(COC(=O)CCCC(=O)Nc2ccc(N3CCN(C(=O)Nc4c(Cl)cc(CN5CCCCC5)cc4Cl)CC3)cc2)cc1
InChIInChI=1S/C36H43Cl2N5O4/c1-26-8-10-27(11-9-26)25-47-34(45)7-5-6-33(44)39-29-12-14-30(15-13-29)42-18-20-43(21-19-42)36(46)40-35-31(37)22-28(23-32(35)38)24-41-16-3-2-4-17-41/h8-15,22-23H,2-7,16-21,24-25H2,1H3,(H,39,44)(H,40,46)
InChIKeySOGQEGVNHKDUPL-UHFFFAOYSA-N
MW680.68 g/mol
LogP7.49
Rot. Bonds11

About (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate

(4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate (PubChem CID 58258349) has the molecular formula C36H43Cl2N5O4 and a molecular weight of 680.68 g/mol. Its IUPAC name is (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate
PubChem CID58258349
Molecular FormulaC36H43Cl2N5O4
Molecular Weight680.68 g/mol
Exact Mass679.27
IUPAC Name(4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate
SMILESCc1ccc(COC(=O)CCCC(=O)Nc2ccc(N3CCN(C(=O)Nc4c(Cl)cc(CN5CCCCC5)cc4Cl)CC3)cc2)cc1
InChIInChI=1S/C36H43Cl2N5O4/c1-26-8-10-27(11-9-26)25-47-34(45)7-5-6-33(44)39-29-12-14-30(15-13-29)42-18-20-43(21-19-42)36(46)40-35-31(37)22-28(23-32(35)38)24-41-16-3-2-4-17-41/h8-15,22-23H,2-7,16-21,24-25H2,1H3,(H,39,44)(H,40,46)
InChIKeySOGQEGVNHKDUPL-UHFFFAOYSA-N
XLogP7.49
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 59446793
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613
N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide
CID 58258415
N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 44548711
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 58258690
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281
N-[4-(azepan-1-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 112985752

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate?
The IUPAC name of (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate (CID 58258349) is (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate.
What is the SMILES notation for (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate?
The canonical SMILES for (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate is Cc1ccc(COC(=O)CCCC(=O)Nc2ccc(N3CCN(C(=O)Nc4c(Cl)cc(CN5CCCCC5)cc4Cl)CC3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate?
The InChIKey is SOGQEGVNHKDUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Cl2N5O4/c1-26-8-10-27(11-9-26)25-47-34(45)7-5-6-33(44)39-29-12-14-30(15-13-29)42-18-20-43(21-19-42)36(46)40-35-31(37)22-28(23-32(35)38)24-41-16-3-2-4-17-41/h8-15,22-23H,2-7,16-21,24-25H2,1H3,(H,39,44)(H,40,46).
What are the key properties of (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate?
(4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate has a molecular weight of 680.68 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate is sourced from PubChem (CID 58258349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).