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

C30H46N4O2 — CID 3153999

IUPACN-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C30H46N4O2/c1-4-7-19-28(29(35)31-25-17-12-9-13-18-25)34(23-14-22-33(5-2)6-3)30(36)27-21-20-26(32-27)24-15-10-8-11-16-24/h8,10-11,15-16,20-21,25,28,32H,4-7,9,12-14,17-19,22-23H2,1-3H3,(H,31,35)
InChIKeyQPNGSINODZKQRV-UHFFFAOYSA-N
MW494.72 g/mol
LogP5.86
Rot. Bonds14

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

N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3153999) has the molecular formula C30H46N4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3153999
Molecular FormulaC30H46N4O2
Molecular Weight494.72 g/mol
Exact Mass494.36
IUPAC NameN-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C30H46N4O2/c1-4-7-19-28(29(35)31-25-17-12-9-13-18-25)34(23-14-22-33(5-2)6-3)30(36)27-21-20-26(32-27)24-15-10-8-11-16-24/h8,10-11,15-16,20-21,25,28,32H,4-7,9,12-14,17-19,22-23H2,1-3H3,(H,31,35)
InChIKeyQPNGSINODZKQRV-UHFFFAOYSA-N
XLogP5.86
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 55.86
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-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 3153999) is N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is CCCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is QPNGSINODZKQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O2/c1-4-7-19-28(29(35)31-25-17-12-9-13-18-25)34(23-14-22-33(5-2)6-3)30(36)27-21-20-26(32-27)24-15-10-8-11-16-24/h8,10-11,15-16,20-21,25,28,32H,4-7,9,12-14,17-19,22-23H2,1-3H3,(H,31,35).
What are the key properties of N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 494.72 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxohexan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3153999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).