N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

C28H42N4O2 — CID 10253999

IUPACN-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C28H42N4O2/c1-4-26(27(33)29-23-16-11-8-12-17-23)32(21-13-20-31(5-2)6-3)28(34)25-19-18-24(30-25)22-14-9-7-10-15-22/h7,9-10,14-15,18-19,23,26,30H,4-6,8,11-13,16-17,20-21H2,1-3H3,(H,29,33)
InChIKeyXTEGHPCXLGUIGT-UHFFFAOYSA-N
MW466.67 g/mol
LogP5.08
Rot. Bonds12

About N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 10253999) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID10253999
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC NameN-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C28H42N4O2/c1-4-26(27(33)29-23-16-11-8-12-17-23)32(21-13-20-31(5-2)6-3)28(34)25-19-18-24(30-25)22-14-9-7-10-15-22/h7,9-10,14-15,18-19,23,26,30H,4-6,8,11-13,16-17,20-21H2,1-3H3,(H,29,33)
InChIKeyXTEGHPCXLGUIGT-UHFFFAOYSA-N
XLogP5.08
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 10253999) is N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is CCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is XTEGHPCXLGUIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-4-26(27(33)29-23-16-11-8-12-17-23)32(21-13-20-31(5-2)6-3)28(34)25-19-18-24(30-25)22-14-9-7-10-15-22/h7,9-10,14-15,18-19,23,26,30H,4-6,8,11-13,16-17,20-21H2,1-3H3,(H,29,33).
What are the key properties of N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 466.67 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10253999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).