N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

C34H41Cl2N5O2 — CID 58258562

IUPACN-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCC(c1cc(Cl)c(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C34H41Cl2N5O2/c1-25(39-17-6-3-7-18-39)27-23-30(35)33(31(36)24-27)38-34(43)41-21-19-40(20-22-41)29-15-13-28(14-16-29)37-32(42)12-8-11-26-9-4-2-5-10-26/h2,4-5,9-10,13-16,23-25H,3,6-8,11-12,17-22H2,1H3,(H,37,42)(H,38,43)
InChIKeyFHQBQVUTAZFCSJ-UHFFFAOYSA-N
MW622.64 g/mol
LogP7.86
Rot. Bonds9

About N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258562) has the molecular formula C34H41Cl2N5O2 and a molecular weight of 622.64 g/mol. Its IUPAC name is N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258562
Molecular FormulaC34H41Cl2N5O2
Molecular Weight622.64 g/mol
Exact Mass621.26
IUPAC NameN-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCC(c1cc(Cl)c(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C34H41Cl2N5O2/c1-25(39-17-6-3-7-18-39)27-23-30(35)33(31(36)24-27)38-34(43)41-21-19-40(20-22-41)29-15-13-28(14-16-29)37-32(42)12-8-11-26-9-4-2-5-10-26/h2,4-5,9-10,13-16,23-25H,3,6-8,11-12,17-22H2,1H3,(H,37,42)(H,38,43)
InChIKeyFHQBQVUTAZFCSJ-UHFFFAOYSA-N
XLogP7.86
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258671
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
CID 130311804
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 58258658
4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 70863115
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (CID 58258562) is N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is CC(c1cc(Cl)c(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is FHQBQVUTAZFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N5O2/c1-25(39-17-6-3-7-18-39)27-23-30(35)33(31(36)24-27)38-34(43)41-21-19-40(20-22-41)29-15-13-28(14-16-29)37-32(42)12-8-11-26-9-4-2-5-10-26/h2,4-5,9-10,13-16,23-25H,3,6-8,11-12,17-22H2,1H3,(H,37,42)(H,38,43).
What are the key properties of N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 622.64 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).