N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

C32H42N4O3 — CID 3154000

IUPACN-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
InChIInChI=1S/C32H42N4O3/c1-3-35(4-2)22-11-23-36(32(39)29-21-20-28(34-29)24-12-7-5-8-13-24)30(25-16-18-27(37)19-17-25)31(38)33-26-14-9-6-10-15-26/h5,7-8,12-13,16-21,26,30,34,37H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,33,38)
InChIKeyNSXDVCKTCUADKE-UHFFFAOYSA-N
MW530.71 g/mol
LogP5.75
Rot. Bonds12

About N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3154000) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3154000
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC NameN-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
InChIInChI=1S/C32H42N4O3/c1-3-35(4-2)22-11-23-36(32(39)29-21-20-28(34-29)24-12-7-5-8-13-24)30(25-16-18-27(37)19-17-25)31(38)33-26-14-9-6-10-15-26/h5,7-8,12-13,16-21,26,30,34,37H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,33,38)
InChIKeyNSXDVCKTCUADKE-UHFFFAOYSA-N
XLogP5.75
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 3154000) is N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1ccc(O)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is NSXDVCKTCUADKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-3-35(4-2)22-11-23-36(32(39)29-21-20-28(34-29)24-12-7-5-8-13-24)30(25-16-18-27(37)19-17-25)31(38)33-26-14-9-6-10-15-26/h5,7-8,12-13,16-21,26,30,34,37H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,33,38).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 5.75, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3154000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).