4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide

C30H37N3O2 — CID 10276993

IUPAC4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccc(C(=C2CCN(Cc3ccc[nH]3)CC2)c2cccc(O)c2)cc1)C(C)C
InChIInChI=1S/C30H37N3O2/c1-21(2)33(22(3)4)30(35)25-12-10-23(11-13-25)29(26-7-5-9-28(34)19-26)24-14-17-32(18-15-24)20-27-8-6-16-31-27/h5-13,16,19,21-22,31,34H,14-15,17-18,20H2,1-4H3
InChIKeyKKKDXIZHAKECPH-UHFFFAOYSA-N
MW471.65 g/mol
LogP6.08
Rot. Bonds7

About 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide

4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide (PubChem CID 10276993) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide
PubChem CID10276993
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccc(C(=C2CCN(Cc3ccc[nH]3)CC2)c2cccc(O)c2)cc1)C(C)C
InChIInChI=1S/C30H37N3O2/c1-21(2)33(22(3)4)30(35)25-12-10-23(11-13-25)29(26-7-5-9-28(34)19-26)24-14-17-32(18-15-24)20-27-8-6-16-31-27/h5-13,16,19,21-22,31,34H,14-15,17-18,20H2,1-4H3
InChIKeyKKKDXIZHAKECPH-UHFFFAOYSA-N
XLogP6.08
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide (CID 10276993) is 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1ccc(C(=C2CCN(Cc3ccc[nH]3)CC2)c2cccc(O)c2)cc1)C(C)C.
What is the InChIKey of 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide?
The InChIKey is KKKDXIZHAKECPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-21(2)33(22(3)4)30(35)25-12-10-23(11-13-25)29(26-7-5-9-28(34)19-26)24-14-17-32(18-15-24)20-27-8-6-16-31-27/h5-13,16,19,21-22,31,34H,14-15,17-18,20H2,1-4H3.
What are the key properties of 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide?
4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide has a molecular weight of 471.65 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-ylidene]methyl]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 10276993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).