N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide

C39H50N4O3 — CID 169271645

IUPACN-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)CC3)cc(OC(C)C)c2)c1
InChIInChI=1S/C39H50N4O3/c1-4-45-37-19-34(23-40-24-37)33-16-31(17-36(18-33)46-27(2)3)25-42-9-11-43(12-10-42)35-7-5-32(6-8-35)38(44)41-26-39-20-28-13-29(21-39)15-30(14-28)22-39/h5-8,16-19,23-24,27-30H,4,9-15,20-22,25-26H2,1-3H3,(H,41,44)
InChIKeyZTPRRZUSJZKTHP-UHFFFAOYSA-N
MW622.85 g/mol
LogP7.20
Rot. Bonds11

About N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide

N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271645) has the molecular formula C39H50N4O3 and a molecular weight of 622.85 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169271645
Molecular FormulaC39H50N4O3
Molecular Weight622.85 g/mol
Exact Mass622.39
IUPAC NameN-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)CC3)cc(OC(C)C)c2)c1
InChIInChI=1S/C39H50N4O3/c1-4-45-37-19-34(23-40-24-37)33-16-31(17-36(18-33)46-27(2)3)25-42-9-11-43(12-10-42)35-7-5-32(6-8-35)38(44)41-26-39-20-28-13-29(21-39)15-30(14-28)22-39/h5-8,16-19,23-24,27-30H,4,9-15,20-22,25-26H2,1-3H3,(H,41,44)
InChIKeyZTPRRZUSJZKTHP-UHFFFAOYSA-N
XLogP7.20
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272117
N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271290
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169271391
N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272358
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271564
N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272033
N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271484
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272184
N-(1-adamantylmethyl)-4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169272647

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide (CID 169271645) is N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide is CCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)CC3)cc(OC(C)C)c2)c1.
What is the InChIKey of N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is ZTPRRZUSJZKTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O3/c1-4-45-37-19-34(23-40-24-37)33-16-31(17-36(18-33)46-27(2)3)25-42-9-11-43(12-10-42)35-7-5-32(6-8-35)38(44)41-26-39-20-28-13-29(21-39)15-30(14-28)22-39/h5-8,16-19,23-24,27-30H,4,9-15,20-22,25-26H2,1-3H3,(H,41,44).
What are the key properties of N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 622.85 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).