N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide

C28H32Cl2N4O3 — CID 130311804

IUPACN-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(O)Nc3c(Cl)cc(CO)cc3Cl)CC2)cc1
InChIInChI=1S/C28H32Cl2N4O3/c29-24-17-21(19-35)18-25(30)27(24)32-28(37)34-15-13-33(14-16-34)23-11-9-22(10-12-23)31-26(36)8-4-7-20-5-2-1-3-6-20/h1-3,5-6,9-12,17-18,28,32,35,37H,4,7-8,13-16,19H2,(H,31,36)
InChIKeyCDANZYBDZAOFBJ-UHFFFAOYSA-N
MW543.50 g/mol
LogP4.96
Rot. Bonds10

About N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide

N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide (PubChem CID 130311804) has the molecular formula C28H32Cl2N4O3 and a molecular weight of 543.50 g/mol. Its IUPAC name is N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
PubChem CID130311804
Molecular FormulaC28H32Cl2N4O3
Molecular Weight543.50 g/mol
Exact Mass542.19
IUPAC NameN-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(O)Nc3c(Cl)cc(CO)cc3Cl)CC2)cc1
InChIInChI=1S/C28H32Cl2N4O3/c29-24-17-21(19-35)18-25(30)27(24)32-28(37)34-15-13-33(14-16-34)23-11-9-22(10-12-23)31-26(36)8-4-7-20-5-2-1-3-6-20/h1-3,5-6,9-12,17-18,28,32,35,37H,4,7-8,13-16,19H2,(H,31,36)
InChIKeyCDANZYBDZAOFBJ-UHFFFAOYSA-N
XLogP4.96
TPSA88.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258671
N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
N-[4-[4-[2-hydroxy-2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
CID 58258535
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-phenylpropylamino)propanamide
CID 109030984
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate
CID 14209810
3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 58258658

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide?
The IUPAC name of N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide (CID 130311804) is N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide.
What is the SMILES notation for N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide?
The canonical SMILES for N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(O)Nc3c(Cl)cc(CO)cc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide?
The InChIKey is CDANZYBDZAOFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O3/c29-24-17-21(19-35)18-25(30)27(24)32-28(37)34-15-13-33(14-16-34)23-11-9-22(10-12-23)31-26(36)8-4-7-20-5-2-1-3-6-20/h1-3,5-6,9-12,17-18,28,32,35,37H,4,7-8,13-16,19H2,(H,31,36).
What are the key properties of N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide?
N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide has a molecular weight of 543.50 g/mol, XLogP of 4.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide is sourced from PubChem (CID 130311804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).