N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide

C30H29Cl2N3O3 — CID 19710631

IUPACN-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide
SMILESCc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)CCCc2ccccc2)c1Cl
InChIInChI=1S/C30H29Cl2N3O3/c1-20-27(17-22-12-6-7-13-25(22)34-20)38-19-23-24(31)15-16-26(30(23)32)35(2)29(37)18-33-28(36)14-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-17H,8,11,14,18-19H2,1-2H3,(H,33,36)
InChIKeyPGQFTCPPHGBKGR-UHFFFAOYSA-N
MW550.49 g/mol
LogP6.53
Rot. Bonds10

About N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide

N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide (PubChem CID 19710631) has the molecular formula C30H29Cl2N3O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide
PubChem CID19710631
Molecular FormulaC30H29Cl2N3O3
Molecular Weight550.49 g/mol
Exact Mass549.16
IUPAC NameN-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide
SMILESCc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)CCCc2ccccc2)c1Cl
InChIInChI=1S/C30H29Cl2N3O3/c1-20-27(17-22-12-6-7-13-25(22)34-20)38-19-23-24(31)15-16-26(30(23)32)35(2)29(37)18-33-28(36)14-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-17H,8,11,14,18-19H2,1-2H3,(H,33,36)
InChIKeyPGQFTCPPHGBKGR-UHFFFAOYSA-N
XLogP6.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide?
The IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide (CID 19710631) is N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide is Cc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)CCCc2ccccc2)c1Cl.
What is the InChIKey of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide?
The InChIKey is PGQFTCPPHGBKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O3/c1-20-27(17-22-12-6-7-13-25(22)34-20)38-19-23-24(31)15-16-26(30(23)32)35(2)29(37)18-33-28(36)14-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-17H,8,11,14,18-19H2,1-2H3,(H,33,36).
What are the key properties of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide?
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide has a molecular weight of 550.49 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide is sourced from PubChem (CID 19710631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).