N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide

C28H37N5O3 — CID 68871764

IUPACN-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide
SMILESCCOc1cc(CN(c2ccc(NC(C)=O)nc2C)C2CCNCC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C28H37N5O3/c1-5-35-25-17-22(18-26(36-6-2)28(25)32-15-7-8-16-32)19-33(23-11-13-29-14-12-23)24-9-10-27(30-20(24)3)31-21(4)34/h7-10,15-18,23,29H,5-6,11-14,19H2,1-4H3,(H,30,31,34)
InChIKeyGXBOWVOLDZVKCH-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.70
Rot. Bonds10

About N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide

N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide (PubChem CID 68871764) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide
PubChem CID68871764
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide
SMILESCCOc1cc(CN(c2ccc(NC(C)=O)nc2C)C2CCNCC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C28H37N5O3/c1-5-35-25-17-22(18-26(36-6-2)28(25)32-15-7-8-16-32)19-33(23-11-13-29-14-12-23)24-9-10-27(30-20(24)3)31-21(4)34/h7-10,15-18,23,29H,5-6,11-14,19H2,1-4H3,(H,30,31,34)
InChIKeyGXBOWVOLDZVKCH-UHFFFAOYSA-N
XLogP4.70
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide (CID 68871764) is N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide is CCOc1cc(CN(c2ccc(NC(C)=O)nc2C)C2CCNCC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide?
The InChIKey is GXBOWVOLDZVKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-5-35-25-17-22(18-26(36-6-2)28(25)32-15-7-8-16-32)19-33(23-11-13-29-14-12-23)24-9-10-27(30-20(24)3)31-21(4)34/h7-10,15-18,23,29H,5-6,11-14,19H2,1-4H3,(H,30,31,34).
What are the key properties of N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide?
N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide has a molecular weight of 491.64 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide is sourced from PubChem (CID 68871764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).