N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

C32H37Cl2N5O4 — CID 58258573

IUPACN-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCOCCN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c(Cl)c1
InChIInChI=1S/C32H37Cl2N5O4/c1-37(19-20-43-2)31(41)24-21-27(33)30(28(34)22-24)36-32(42)39-17-15-38(16-18-39)26-13-11-25(12-14-26)35-29(40)10-6-9-23-7-4-3-5-8-23/h3-5,7-8,11-14,21-22H,6,9-10,15-20H2,1-2H3,(H,35,40)(H,36,42)
InChIKeyDNASWMAKLUDUDY-UHFFFAOYSA-N
MW626.59 g/mol
LogP6.03
Rot. Bonds11

About N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258573) has the molecular formula C32H37Cl2N5O4 and a molecular weight of 626.59 g/mol. Its IUPAC name is N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258573
Molecular FormulaC32H37Cl2N5O4
Molecular Weight626.59 g/mol
Exact Mass625.22
IUPAC NameN-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCOCCN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c(Cl)c1
InChIInChI=1S/C32H37Cl2N5O4/c1-37(19-20-43-2)31(41)24-21-27(33)30(28(34)22-24)36-32(42)39-17-15-38(16-18-39)26-13-11-25(12-14-26)35-29(40)10-6-9-23-7-4-3-5-8-23/h3-5,7-8,11-14,21-22H,6,9-10,15-20H2,1-2H3,(H,35,40)(H,36,42)
InChIKeyDNASWMAKLUDUDY-UHFFFAOYSA-N
XLogP6.03
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
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-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258671
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
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258311
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395
methyl 3,5-dichloro-4-[[4-[4-[1-(3-phenylpropyl)pyrazol-3-yl]phenyl]piperazine-1-carbonyl]amino]benzoate
CID 133081706
N-[4-[4-[2-hydroxy-2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
CID 58258535

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (CID 58258573) is N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is COCCN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c(Cl)c1.
What is the InChIKey of N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is DNASWMAKLUDUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O4/c1-37(19-20-43-2)31(41)24-21-27(33)30(28(34)22-24)36-32(42)39-17-15-38(16-18-39)26-13-11-25(12-14-26)35-29(40)10-6-9-23-7-4-3-5-8-23/h3-5,7-8,11-14,21-22H,6,9-10,15-20H2,1-2H3,(H,35,40)(H,36,42).
What are the key properties of N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 626.59 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).