3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide

C27H40N4O3 — CID 176663303

IUPAC3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide
SMILESC/C=C\C1=C(/C=C/CC)CN(C(=O)NCCC(O)CN2CCN(c3ccccc3OC)CC2)C1
InChIInChI=1S/C27H40N4O3/c1-4-6-10-23-20-31(19-22(23)9-5-2)27(33)28-14-13-24(32)21-29-15-17-30(18-16-29)25-11-7-8-12-26(25)34-3/h5-12,24,32H,4,13-21H2,1-3H3,(H,28,33)/b9-5-,10-6+
InChIKeyIVVROLKSWVJNHZ-VTBWALSUSA-N
MW468.64 g/mol
LogP3.43
Rot. Bonds10

About 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide

3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide (PubChem CID 176663303) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide
PubChem CID176663303
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide
SMILESC/C=C\C1=C(/C=C/CC)CN(C(=O)NCCC(O)CN2CCN(c3ccccc3OC)CC2)C1
InChIInChI=1S/C27H40N4O3/c1-4-6-10-23-20-31(19-22(23)9-5-2)27(33)28-14-13-24(32)21-29-15-17-30(18-16-29)25-11-7-8-12-26(25)34-3/h5-12,24,32H,4,13-21H2,1-3H3,(H,28,33)/b9-5-,10-6+
InChIKeyIVVROLKSWVJNHZ-VTBWALSUSA-N
XLogP3.43
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide (CID 176663303) is 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide is C/C=C\C1=C(/C=C/CC)CN(C(=O)NCCC(O)CN2CCN(c3ccccc3OC)CC2)C1.
What is the InChIKey of 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is IVVROLKSWVJNHZ-VTBWALSUSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-4-6-10-23-20-31(19-22(23)9-5-2)27(33)28-14-13-24(32)21-29-15-17-30(18-16-29)25-11-7-8-12-26(25)34-3/h5-12,24,32H,4,13-21H2,1-3H3,(H,28,33)/b9-5-,10-6+.
What are the key properties of 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide?
3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 176663303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).