N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

C29H30BrClN4O3 — CID 58258671

IUPACN-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cc(Br)c4c3CCO4)CC2)cc1
InChIInChI=1S/C29H30BrClN4O3/c30-24-19-25(31)27(23-13-18-38-28(23)24)33-29(37)35-16-14-34(15-17-35)22-11-9-21(10-12-22)32-26(36)8-4-7-20-5-2-1-3-6-20/h1-3,5-6,9-12,19H,4,7-8,13-18H2,(H,32,36)(H,33,37)
InChIKeyLIXMKUBJIAVAPY-UHFFFAOYSA-N
MW597.94 g/mol
LogP6.35
Rot. Bonds7

About N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258671) has the molecular formula C29H30BrClN4O3 and a molecular weight of 597.94 g/mol. Its IUPAC name is N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258671
Molecular FormulaC29H30BrClN4O3
Molecular Weight597.94 g/mol
Exact Mass596.12
IUPAC NameN-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cc(Br)c4c3CCO4)CC2)cc1
InChIInChI=1S/C29H30BrClN4O3/c30-24-19-25(31)27(23-13-18-38-28(23)24)33-29(37)35-16-14-34(15-17-35)22-11-9-21(10-12-22)32-26(36)8-4-7-20-5-2-1-3-6-20/h1-3,5-6,9-12,19H,4,7-8,13-18H2,(H,32,36)(H,33,37)
InChIKeyLIXMKUBJIAVAPY-UHFFFAOYSA-N
XLogP6.35
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.94
LogP ≤ 56.35
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-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
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-[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
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
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-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258311

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (CID 58258671) is N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is O=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cc(Br)c4c3CCO4)CC2)cc1.
What is the InChIKey of N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is LIXMKUBJIAVAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrClN4O3/c30-24-19-25(31)27(23-13-18-38-28(23)24)33-29(37)35-16-14-34(15-17-35)22-11-9-21(10-12-22)32-26(36)8-4-7-20-5-2-1-3-6-20/h1-3,5-6,9-12,19H,4,7-8,13-18H2,(H,32,36)(H,33,37).
What are the key properties of N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 597.94 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).