1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide

C30H39Cl2N3O4 — CID 53324348

IUPAC1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIInChI=1S/C30H39Cl2N3O4/c1-30(2,3)19-35(25-11-10-21(31)18-23(25)28(38)22-8-6-7-9-24(22)32)27(37)13-12-26(36)34-16-14-20(15-17-34)29(39)33(4)5/h6-11,18,20,28,38H,12-17,19H2,1-5H3
InChIKeyBNVRVBIILASXNA-UHFFFAOYSA-N
MW576.57 g/mol
LogP5.56
Rot. Bonds8

About 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide

1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 53324348) has the molecular formula C30H39Cl2N3O4 and a molecular weight of 576.57 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID53324348
Molecular FormulaC30H39Cl2N3O4
Molecular Weight576.57 g/mol
Exact Mass575.23
IUPAC Name1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIInChI=1S/C30H39Cl2N3O4/c1-30(2,3)19-35(25-11-10-21(31)18-23(25)28(38)22-8-6-7-9-24(22)32)27(37)13-12-26(36)34-16-14-20(15-17-34)29(39)33(4)5/h6-11,18,20,28,38H,12-17,19H2,1-5H3
InChIKeyBNVRVBIILASXNA-UHFFFAOYSA-N
XLogP5.56
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide (CID 53324348) is 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is BNVRVBIILASXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N3O4/c1-30(2,3)19-35(25-11-10-21(31)18-23(25)28(38)22-8-6-7-9-24(22)32)27(37)13-12-26(36)34-16-14-20(15-17-34)29(39)33(4)5/h6-11,18,20,28,38H,12-17,19H2,1-5H3.
What are the key properties of 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 576.57 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 53324348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).