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

C29H44N4O2 — CID 3153998

IUPACN-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H44N4O2/c1-4-14-27(28(34)30-24-17-11-8-12-18-24)33(22-13-21-32(5-2)6-3)29(35)26-20-19-25(31-26)23-15-9-7-10-16-23/h7,9-10,15-16,19-20,24,27,31H,4-6,8,11-14,17-18,21-22H2,1-3H3,(H,30,34)
InChIKeyQHVNLCNSYMWFAA-UHFFFAOYSA-N
MW480.70 g/mol
LogP5.47
Rot. Bonds13

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

N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3153998) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3153998
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC NameN-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H44N4O2/c1-4-14-27(28(34)30-24-17-11-8-12-18-24)33(22-13-21-32(5-2)6-3)29(35)26-20-19-25(31-26)23-15-9-7-10-16-23/h7,9-10,15-16,19-20,24,27,31H,4-6,8,11-14,17-18,21-22H2,1-3H3,(H,30,34)
InChIKeyQHVNLCNSYMWFAA-UHFFFAOYSA-N
XLogP5.47
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 55.47
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-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 3153998) is N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is CCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is QHVNLCNSYMWFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-4-14-27(28(34)30-24-17-11-8-12-18-24)33(22-13-21-32(5-2)6-3)29(35)26-20-19-25(31-26)23-15-9-7-10-16-23/h7,9-10,15-16,19-20,24,27,31H,4-6,8,11-14,17-18,21-22H2,1-3H3,(H,30,34).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 480.70 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxopentan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3153998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).