N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide

C26H31ClN4O3 — CID 59178321

IUPACN-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
SMILESCC(=O)Nc1cccc(N2CCN(CCCCNC(=O)C3=Cc4cc(Cl)ccc4OC3)CC2)c1
InChIInChI=1S/C26H31ClN4O3/c1-19(32)29-23-5-4-6-24(17-23)31-13-11-30(12-14-31)10-3-2-9-28-26(33)21-15-20-16-22(27)7-8-25(20)34-18-21/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,28,33)(H,29,32)
InChIKeySNGAJKXHKDBRNU-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.79
Rot. Bonds8

About N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide

N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide (PubChem CID 59178321) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
PubChem CID59178321
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC NameN-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
SMILESCC(=O)Nc1cccc(N2CCN(CCCCNC(=O)C3=Cc4cc(Cl)ccc4OC3)CC2)c1
InChIInChI=1S/C26H31ClN4O3/c1-19(32)29-23-5-4-6-24(17-23)31-13-11-30(12-14-31)10-3-2-9-28-26(33)21-15-20-16-22(27)7-8-25(20)34-18-21/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,28,33)(H,29,32)
InChIKeySNGAJKXHKDBRNU-UHFFFAOYSA-N
XLogP3.79
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178309
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoro-2H-chromene-3-carboxamide
CID 59178312
6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 68863998
6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178314
6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine
CID 172690644
[3-[4-(4-aminobutyl)piperazin-1-yl]phenyl]methanol;6-chloro-2H-chromene-3-carboxylic acid
CID 68862110
6-chloro-N-(6-hydroxyhexyl)-2H-chromene-3-carboxamide
CID 103919029
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-7-methoxy-2H-chromene-3-carboxamide
CID 59178325
6-chloro-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide
CID 119504069
N-[4-[4-(4-nitrosophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 89099753
N-[3-[4-[4-(dimethylamino)butyl]piperazin-1-yl]phenyl]acetamide
CID 142930531
formaldehyde;N-[3-[4-[4-(methylamino)butyl]piperazin-1-yl]phenyl]acetamide;1,4-xylene
CID 142930555

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide?
The IUPAC name of N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide (CID 59178321) is N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide is CC(=O)Nc1cccc(N2CCN(CCCCNC(=O)C3=Cc4cc(Cl)ccc4OC3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide?
The InChIKey is SNGAJKXHKDBRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-19(32)29-23-5-4-6-24(17-23)31-13-11-30(12-14-31)10-3-2-9-28-26(33)21-15-20-16-22(27)7-8-25(20)34-18-21/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide?
N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide has a molecular weight of 483.01 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide is sourced from PubChem (CID 59178321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).