N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide

C29H38N6O2 — CID 72946433

IUPACN-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide
SMILESCCN(CC)CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C29H38N6O2/c1-4-32(5-2)19-16-30-28(36)22-34(27-14-12-26(13-15-27)33-17-8-9-18-33)23-29(37)31(3)35-20-24-10-6-7-11-25(24)21-35/h6-15,17-18H,4-5,16,19-23H2,1-3H3,(H,30,36)
InChIKeyFMPUSSKQDCBHKG-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.13
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide

N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide (PubChem CID 72946433) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide
PubChem CID72946433
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC NameN-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide
SMILESCCN(CC)CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C29H38N6O2/c1-4-32(5-2)19-16-30-28(36)22-34(27-14-12-26(13-15-27)33-17-8-9-18-33)23-29(37)31(3)35-20-24-10-6-7-11-25(24)21-35/h6-15,17-18H,4-5,16,19-23H2,1-3H3,(H,30,36)
InChIKeyFMPUSSKQDCBHKG-UHFFFAOYSA-N
XLogP3.13
TPSA64.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide (CID 72946433) is N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide is CCN(CC)CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide?
The InChIKey is FMPUSSKQDCBHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-4-32(5-2)19-16-30-28(36)22-34(27-14-12-26(13-15-27)33-17-8-9-18-33)23-29(37)31(3)35-20-24-10-6-7-11-25(24)21-35/h6-15,17-18H,4-5,16,19-23H2,1-3H3,(H,30,36).
What are the key properties of N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide?
N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide has a molecular weight of 502.66 g/mol, XLogP of 3.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-pyrrol-1-ylanilino)acetamide is sourced from PubChem (CID 72946433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).